Engineering Sciences and - GBV · EngineeringSciences and Fundamentals...
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Engineering Sciences and Fundamentals Presentations at the 2010 AIChE Annual Meeting Salt Lake City, Utah, USA 7-12 November 2010 Volume 1 of2 ISBN: 978-1-61782-147-9
Transcript of Engineering Sciences and - GBV · EngineeringSciences and Fundamentals...
Engineering Sciences and
Fundamentals
Presentations at the 2010 AIChE Annual Meeting
Salt Lake City, Utah, USA
7-12 November 2010
Volume 1 of 2
ISBN: 978-1-61782-147-9
TABLE OF CONTENTS
Volume 1
Ab Initio Thermal Dehydrogenation Mechanisms for Ammonia Borane in Solvent 1
Paul M. Zimmerman
First-Principles Study ofSodium Borohydride for Hydrogen Storage 2
PingLi, Karl Johnson, Amy M. Beaird, MichaelA. Matthews
Linker Design in Metal-Organic Frameworks for Enhanced Ambient Temperature H2 Storage 4
Rachel B. Getman, Randall Q. Snurr
Hydrogen Generation From Thermolysis of Neat Ammonia Borane for On-Board Vehicle
Applications 5
Hyun Tae Hwang, AhmadAl-Kukhim, Arvind Varma
Discovery of a New Mixed Methane-Hydrogen Hydrate Phase with Very High Hydrogen StorageCapacity 7
Maaike C. Kroon, Hugh Docherty, Peter T. Cummings, CorJ. Peters, Wendy L. Mao
Hydrogen Storage Using Mg-Mixed Metal Hydrides 8
CananAcar, HamidArastoopour
Computational Route to the Self Assembly of Dipolar Colloids 9
Carol K. Hall, Ami! Goyal, Orlin Velev
Order and Disorder in Complex Fluids 10
Alice P. Gast
Complex Fluid Microstructure, Rheology & Glass Transition: Effect of Continuous Phase Molecular
Weight 11
C. F. Zukoski
Random Organization: Irreversibility & Collisions, a Dynamic Phase Transition 12
Paul M. Chaikin
Colloidal Mikado : Rheology and Structure of Thermoreversible Gels of Sticky Rod-Like Particles 13
Jan Vermont, Naveen K. Reddy, Zhenkun Zhang, M. PaulLettinga, Jan K. G. Dhoni
Thermodynamics and Dynamics of Confined Nano-Phases 22
Keith E. Gubbins
Nanoparticles, Chains and Charged Films: What Simulations Can Teach Us about Their Interactions
and Self-Assembly 23
Athanassios Z. Panagiotopoulos
Dynamic Surfaces to Study and Manipulate Cell Function 24
April M. Kloxin, Mark W. Tibbitt, Kristi Anseth
Bond Flexibility in Water and the Prediction of Thermo-Physical Properties 26
Gabriele Raabe, Richard J. Sadus
Experimental Data and Eos Modeling for the Density of Natural Gas and Oil Constituents at
Pressures to 40000 Psia and Temperatures to 500 F 27
Hseen Baled, Robert M. Enick, Mark. A McHugh, Kun Liu, Yae Wu, B. D. Morreale, Michael V. Ciocco, DeepakTapriyal
Phase Equilibrium for Surfactant Ls-54 in Liquid C02 with Water and Solubility Estimation 28
Pedro J. Tarafa, Michael A. Matthews
Solubility ofSurfactant Templates in Supercritical Carbon Dioxide Solutions and Their Modeling 29Brandon Smeltzer, KeyurS Palel, Sermin Sunol, Aydin KSunol
Multi-Scale Modeling & Validation of C02-Water-NaCl Phase Behavior at High Pressure 31
Angela Lucia, Brian Bonk, Jae W, Lee, David Freeman, Richard Waterman
Optimisation of Energy Use in Solvent Extraction Processes Using Liquid and Compressed GasSolvents 32
Steve J. Tallon
Extension ofthe Tait Equation to Mixtures 33
Abel G. M. Ferreira, Sabyasachi Sen
Molecular Dynamic Studies of Charged Electric Double Layers 35
Brian Giera, Edward Kober, Scotl Shell, ToddSquires
Monte Carlo Simulation in the Constant Voltage Ensemble: Application to Porous Electrodes 36
Kenji Kiyohara, Takushi Sugino, Kinji Asaka
Phase Equilibrium Predictions ofMixed Hydrates by the Cell Potential Method: Validation UsingExperimental Data and Its Implementation Into a Reservoir Simulator 37
Nagasree Garapati, Brian J, Anderson
Molecular Dynamics Study of Carbon Dioxide Hydrate Decomposition 39
SapnaSampria, Pablo G. Debenedetti
Heat of Reaction Calculation for Substituted MEA Reaction with C02 40
Hong-Bin Xie, J, KarlJohnson
Screening and Evaluation of Mixture Formulations for Thermal Energy Transfer in Electronic
Systems 42
Pramod Warner, Amyn Teja, Yogendra Joshi
Entropy Generation Minimization Vs Thermal Mixing Due to Natural Convection in Differentiallyand Discretely Heated Square Cavities 43
R. S. Kahiri, Tanmay Basak
Global Fluid Phase Diagram of a Model Dendron 44
Andrew J. Crane, Erich A. Muller
Phase Separation Dynamics of Protein-Like Copolymers (PLCs) Compatibilized Polymer Blend: a
Monte Carlo Simulation 45
Ravish Malik, Carol K. Hall, Jan Genzer
Modeling Mesoscale Structure in Comb Polymer Materials for Proton Transport Applications 46
Barry Husowitz, PeterA. Monson
Intermolecular Forces Between Adsorbed Polyelectrolytes: A Simulation Study 47
Maria Sammalkorpi, Paul R. Van Tassel
A Study of the Solution Properties of Cellulose Ethers Via Molecular Dynamics Simulations 48
Jonathan D, Moore, RolandAdden, Meinolf Brackhagen, Matthias Knarr, David Redwine, Marian J. Rinken,Robert L. Sammler, Hongwei Shen
On Estimate ofChange in Change in Entropy of Mixing at Glass Transition ofPartially MiscibleBlends 49
Kal Renganathan Sharma
Enantioselective Surface Explosions 50
A.J. Gellman, YeHuang, VladimirPushkarev, FengXu
Chemical Imaging and Interaction Quantification On the Surface Oxide Layer of Cu(100) UsingHigh-Resolution Atomic Force Microscopy 51
H. MSnig, T. C. Schwendemann, M. Z. Baykara, E. I. Altman, M. Todorovic, R. Perez, U. D. Schwarz
Understanding Oxidative Chemistry of Gold Catalysis: A Surface Science Approach 52
Jinlong Gong, C. Buddie Mullins
Precursor-Mediated Dissociation ofn-Butane On a Pdo (101) Thin Film 53
Jose A. Hinojosa Jr., Jason F. Weaver, Can Hakanoglu, Ahbin Antony, Jeffery M. Hawkins, Aravind R. Aslhagiri
First-Principles Study of Small Molecule Adsorption On SrTi03 Surfaces 54
Aravind R. Asthagiri, Beverly Brooks Hinojosa
NEXAFS Characterization of Thermoset/Substrate Adhesive Interfaces 55
Andrew B. Schoch, Joseph L. Lenharl, Daniel Fischer
Investigation ofVinyl Ester Resin/Vapor-Grown Carbon Nanofiber Surface Interactions UsingMolecular Dynamics Simulations 56
Sasan Nouranian, Changwoon Jang, Hossein Toghiani, Charles U. Pitlman Jr., Thomas E. Lacy, Steven Gwaltney
Remendable Interface in Glass Fiber-Reinforced Composites 58
Amy M. Peterson, Robert Jensen, Giuseppe R. Palmese
Graphene Sheets-Oil Nanotomposites: Equilibrium and Transport Properties From Molecular
Simulation 59
DeepthiKonatham, Khoa N. Bui, Ditnitrios V. Papavassiliou, Alberto Striolo
Dispersion of Magnesium Hydroxide/Zeolite Nanostructures in Polymers 60
Pei-YoongKoh, Amyn Teja, W. J. Koros, Jason Ward
Controlled Release From Halloysite — Polymer Composite Films 61
Christopher Ward, Shang Song, Edward W, Davis
Effect of Drop Size Distribution Shape Upon Dispersion Stability 62Ian M. Klink, Ronald J. Phillips, StephanieR. Dungan
Investigation ofInterfacial Rheology & Foam Stability 64
MatthewD. Reicherl, Timothy P. Koehler, Anne M. Grillet, Melissa A. Yaklin, Carlton F. Brooks, Raymond 0.
Cote, Jaime N. Castaneda, Lynn M. Walker, Lisa A. MondyMass Transfer and Foam Drainage in Foam Fractionation with Reflux 65
Peter Martin, Helen Dutton
Spontaneous Emulsification ofOctane/AOT/Brine Systems to Form Nanoeniulsions 66Gautam C. Kini, Sibani Lisa Biswal, Michael S. Wong, Clarence A. Miller
Effect of Droplet Distribution, Concentration, and Surfactant Self-Assembly On Ostwald Ripening in
Emulsions 68
Stephanie R. Dungan, Suwimon Ariyaprakai, Vannariih M. Leang
Effect of Tail Structure of the Ability of C02-Soluble Surfactants to Stabilize C02-in-Brine Emulsions 69
DazunXing, Bing Wei, Robert M. Enick, Yee Soong, SelasiBIavo
Drug Release From Highly Concentrated Emulsions 70
Hala Fersadou, Christophe Caste/, Veronique Sadtler AndLionel Choplin
Desalination Shocks in Microstructures 80
AH Mani, E. Victoria Dydek, Martin Z. Bazant
Real-Time PCR Quantification by Asymmetric Electrophoresis and Warburg Impedance Across
Nanoslots 81
SagnikBasuray, Peter Mushenheim, Thomas Hagan, Satyajyoti Senapati, Gilad Yossifon, H.-C. Chang
Electrokinetic Flows in Gradient Monoliths 82
Cornelius F. Ivory
DNA Electrophoresis through Nanopores 83
Sandip Ghosal
Length Dependent Electrophoretic Mobility of Polyelectrolytes in Uniform Shear Flow 84
Rahul Kekre, J. E. ButlerAndA. J. C. Ladd
Understanding Protein-Surfactant Structure for Efficient and High Resolution ElectrophoreticSeparation On Microchip Platforms 85
Glareh Azadi, Anuj Chauhan AndAnubhav Tripathi
2D Assembly of Colloid Particles On An Electrode within the Ideally Polarizable Region 86
Christopher L. Wirth, Paul J. Sides AndDennis C. Prieve
Chemo and Phototactic Nano/Microbots 87
Ayusman Sen
Guided Motion ofSelf-Propelled Magnetic Colloidal Particles by Brownian Dynamics Simulations 88
Glenn Vidal, Carlos RinaldiAnd Ubaldo M. Cordova-FigueroaSurface Chemistry ofFuranic Species On the (111) Surfaces of Pd and Pt 89
fimon H. Pang, Clay M. Horiuchi, J. Will Medlin
Developing Relationships Between the Local Geometric Structure and Chemical Reactivity of AlloyCatalysts Based On Their Measured Electronic Structure 90
HongliangXin, Neil Schweitzer, Eranda Nikolla, Suljo Link
Semi-Empirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment andRational Refinement 91
Maiteo Maestri, Karsten Reuter
Density Functional Theory Studies of C-H Activation On a Pdo(lOl) Thin Film Grown On Pd(lll) 92
AravindR. Asthagiri, Jason F, Weaver, AbbinAntonyInteraction of Ethylene and Nitrogen Atoms On the Pt (111) Surface 93
Jun Yin, Michael Trenary, Randall MeyerThe Reactivity ofPolyols On Pd(lll) 94
Michael Griffin, Will Medlin
Strong Kinetic Isotope Effect in the Dissociative Chemisorption of H2 On a Pdo(lOl) Thin Film 95
Can Hakanoglu, Jeffery M. Hawkins, AravindR. Asthagiri, Jason F. Weaver
Characterization and Surface Chemical Reactions of Doped ZnO/Silica Sorbents Upon H2SAdsorption 96
Divya Repala, Alexander Samokhvalov, Bruce J. Tatarchuk
Colloidal Crystallization in Start-up ofSteady Shear Flow Studied by Confocal Microscopy 97Laura T. Shereda, Ronald G. Larson, MichaelJ. Solomon
Microstructure Measurements of Concentrated, near Hard Sphere Colloidal Dispersions Via 1-2
Plane Flow-SANS 98
Norman J. Wagner, Dennis Kalman, Lionel Porcar
Microstructure Evolution of near-Hard-Sphere Particle Suspensions 99
Bu Xu, Changbao Gao, James F. Gilchrist
Transient Shear Induced Dynamic Heterogeneities in Dilute Colloidal Gels 100
BharathRajaram, Ali Mohraz
Microviscosity Thinning in Colloidal Suspensions 101
Eric M. Furst
A Quantitative Study of Bulk Stresses in Nonlinear Microrheology 102
Ryan J. Depuit, ToddM. Squires
Orientation, Microstructure and Rheology in Sheared Suspensions of Anisotropic Dicolloidal
Particles 103
Amit Kumar, Jonathan J. L. HigdonSedimentation of Discotic Colloids 104
Zhengdong Cheng, PengHe, Andres F. Mejia, Ya-Wen Chang, Dazhi Sun, Hung-Jue Sue, Dean S, Dinair, Manuel
Marquez, Ignaclo Loscertales
Polymer-Mediated Melting in Glasses of Colloidal Disks 105
SuritaBhatia
Role ofTangential Interactions in Breakage and Restructuring of Colloidal Aggregates in Laminar
Flows 106
Yogesh M. Harshe, Marco Lattuada, Massimo Morbidelli
Augmented Property Prediction ofIonic Liquids by Means of a Gradient-Based OptimizationWorkflow 107
Thorsten Koddermann, Marco Hiilsmann, Dirk Reith
Simulations and Experimental Studies of C02 and H2 Separation Using Ionic Liquids 108
Wei Shi, Dan C. Sorescu, Shan Wickramanayake, MurphyKeller, Christina Myers, DavidLuebke
Prediction ofTransport Properties of Hydrogen Bonding Liquids by Molecular Simulation 109
Gabriela F. Guevara Carrion, HansHasse, Jadran Vrabec
Comparison ofEquilibrium and Non-Equilibrium Methods and Force Fields for Calculating the
Thermal Conductivity of Industrial Fluids 110
Benoit Leblanc, Paul W. Saxe, DavidRigby
Experiments and Simulations of the Behavior of Captured C02 On Functionalized Mesoporous Silica Ill
Santiago Builes, Pedro Lopez-Aranguren, RobertaPacciani, Concepcion Domingo, Lourdes F. Vega
Determine the Permeability ofAn Amorphous Mixture of Polydimethylsiloxane and Dealuminated
Zeolite ZSM-S to Various Ethanol-Water Solutions Using Molecular Simulations 113
Paul F, Harlen, J. R. Fried, Leland Vane
Molecular Dynamics Simulations of Proton Transport 114
AbhishekAsthana, Dean R. Wheeler
Layer-by-Layer Assembly of Charged Species in Non-Polar Media 115
Kwadwo Tetley, Michael Q. Yee, DaeyeonLee
Self-Assembly ofMixed Amphiphile Systems Using the i-SAFT Density Functional Theory 116
Chris Emborsky, ZhengzhengFeng, Kenneth Cox, Waller Chapman
Solvent Isotope Effects On the Equilibrium and Shear Induced Isotropic to Nematic Transition in
Wormlike Micellar Solutions 117
Carlos R. Lapez-Barron, Norman J. Wagner
Assembly and Disassembly in Surfactant Solutions 118
AnkitkumarI, Fajalia, Marina Tsianou
Modeling Colloidal Interactions Mediated by Adsorbing Wormlike Micelles 119
MatthewE. Helgeson, Eric W. Kaler, Norman J. Wagner
Development of a Thermodynamic Framework for Isothermal Titration Calorimetry Studies of
Mixed Surfactant Systems ,
120
SuvidJoshi, Hans-Joachim Lehmler, Stephen E. Rankin
Can Small Molecules Self Assemble in Aqueous Solutions ? 121
DeepaSubramanian, Mikhail A. Anisimov, IgorK. Yudin
Freezing of Highly Supercooled Water Nanodroplets 122
Barbara E. Wyslouzil, Shinobu Tanimura, Heather C. Allen, Alexandra Manka, Judith Woelk, ReinhardStrey
LOW TEMPERATURE FLUID-PHASE BEHAVIOR ofST2 Water 123
Yang Liu, AthanassiosZ. Panagiolopoulos, Pablo G. Debenedetti
Anomalous Dynamics of Ionic Liquids near to the Glass Transition Temperature 124
Nabila Shamim, Gregory B, McKenna
Atomistic Analogue of Coarse-Grained Glass Formers 125
Aaron S. Keys, Lester O, Hedges, Sharon C. Glotzer, David Chandler
Properties of Free Standing Glassy Films 126
Zone Shi, Pablo G. Debenedetti, Frank H. Stillinger
Molecular Motions and the Beta Relaxation 127
David S. Simmons, Marcus T. Cicerone, JackF. Douglas
Dynamics of Glassy Systems: Evaluation of the Dyre Shoving Model 128
Ben Xit, Gregory B. McKenna
Nonlinear Mechanism for Mixing Enhancement in Confined Mixing Layer 129
Wei Zhao, Guiren Wang
Comparison of Large-Eddy Simulations with Measurements ofTurbulent Transport and Mixing in a
Confined Rectangular Jet 130
BoKong, Michael G. Olsen, Rodney O, Fox, James C, Hill
Turbulence Measurement and Simultation in a Microscale Confined Impinging Jets Reactor 131
Vislmanath Somashekar, Ying Liu, Michael G, Olsen, Rodney O, Fox
Large Eddy Simulation of a Synthetic Jet Using Multi-Relaxation Time Lattice Boltzmann Method 132
DeheeKim, Myung S. Jhon
Turbulent Flow Structures That Mainly Contribute to Turbulent Transport From the Wall 133
Anjani Kalyan Kama, Dimitrios V. Papavassitiou
Analysis ofVelocity PDFs and Higher Order Statistics in Polymer-Modified Channel Flow
Turbulence 134
Antony N. Beris, Gaurab Samanta, KostasD. Housiadas, Alexander J. Young, Robert A. Handler
Evidence of Caustics From Inertial Particle Relative Velocity Statistics in Isotropic Turbulence 135
Juan P. L. C. Salazar, Lance R. Collins
Particle Motion in a Small Room Containing a Mannequin 136
John B. McLaughlin, Xinli Jia, GoodarzAhmadi, Jos Derksen
Multiphase Turbulence 137
Karuna S. Koppula, Andre Benard, Charles A. Petty
A Low-Dimensional Modeling Approach for TurbulentParticle-Laden Flows 138
Naveen K. Punati, James C. Sutherland
Production of Pickering Emulsions: Forces Involved During Stabilization 139
Emir Tsabet, Louis Fradette
Grafted Surface Active Polymer Brushes Greatly Improve Nanoparticle Emulsifier Efficiency 140
Trishna Saigal, Robert D. Tilton
Emulsion Stabilization with Rough and Smooth Particles: The Role of Surface Roughness for
Pickering Emulsification 141
Adriana San Miguel, Sven H, Behrens
Novel Colloids for the Stabilization ofFoams and Emulsions 142
Stoyan Smoukov, Elena Blanco, Stephanie Lam, Orlin Velev
Stable Polymer- and Nanoparticle-Shelled Bubbles 143
Myung Han Lee, Teresa Brugarolas, Varesh Prasad, Daeyeon Lee
Self-Assembly of Conjugated Polymers Inside Emulsion Droplets 144
Danilo C. Pozzo, Jeff Richards, Kathleen Weigandt
Organohydrogels From Thermogelling, Photocurable Nanoemulsions: Formulation, Properties, and
Applications 145
Matthew E. Helgeson, Shannon E. Moran, Patrick S. Doyle
Industrial Multiscale Modeling: Methods and Applications 146
Simon C, McGrother, Shyamal Nath, Johannes G, E. M. Fraaije
Rational Prediction ofFlash Points Based On COSMO-RS 148
Andreas Klamt
A Quantum Structure Property Relationship Based Approach for Computing Critical Properties,Heat ofVaporization and Gas-Phase Transport Parameters ofPure Components 149
Istvan Lengyel
Estimation of the H-Abstraction Reaction by a CI Radical From Theory and Experiment: A Critical
Reaction Step in Thermal Chlorination of Hydrocarbon 150
Debashis Chakraborty, Max Tirtowidjojo
Effect of Solvent On Polymer Chain Length and Chain-Transfer Reactions in Self-Initiated High-Temperature Polymerization of Methyl Acrylate 152
Sriraj Srinivasan, Nazanin Moghaddam, Masoud Soroush, Michael C. Grady, Andrew M. Rappe
The Role ofMultifunctional Kinetics During Early-Stage Silicon Hydride Pyrolysis: Reactivity of
Si2H2 Isomers with SiH4 and Si2Hs 153
Andrew J. Adamczyk, Linda Braadbelt
Building Models of Liquid Phase Kinetics and Separation: Hydrocarbon Autoxidation 154
Richard H. West, AmritJalan, William H. Green
A Membraneless Continuous-Flow Microfluidic Filter 160
Jen-HuangHuang, Victor M. UgazEffect ofLow-Reynolds Number Flow On Surfactant Transport to a Stationary Spherical Cap:
Experiments and Theory 161
Nicolas Alvarez, Lynn Walker, Shelley L. Anna
Shear-Induced Radial Migration of Fluid Atoms In Pressure-Driven Single-Phase Flow 162
Shihai Feng, Alan Graham, Antonio Redondo
Compound Droplet Microfluidics for On-Drop Separations and Sensing 163
Zahra Barikbin, Md Taifur Rahman, Pravien Parthiban, Anandkumar S. Rane, Vaibhave Jain, SaifA. Khan
Continuous Separation of Plasma From Blood: Cross-Flow Filtration Using a Microsieve 164
Xiangnan Ye, LevyAmar, Michael Hill, Edward F. Leonard
Computational Study ofConvection-Diffusion Mixing in a MicroChannel Mixer 165
Minye Liu
Velocity Gradient Effects in Microscopic Particle Image Velocimetry 166
Michael G. Olsen
Study of Long DNA Dynamics in Hybrid Startup Flows 167
FangfangRen, Yingbo Zu, Shengnian Wang
High-Density Single Cell Trap Array for High-Throughput Imaging of Cells 168
Kwanghun Chung, Catherine Rivet, Melissa Kemp, Hang Lu
Droplet Generation in Micro-Sieve Dispersion Devices 169
Kai Wang, Yangcheng Lu, Jing Tan, Guangsheng Lao
Dispersion and Mass Transfer Performance ofGas-Liquid Systems in MicroChannel 170
Jing Tan, Le Du, JianhongXu, GuangshengLuo
Multiplex ELISA in a Single Microfluidic Channel 171
Naoki YanagisawaMicrofluidic Formation ofPolyamine Gels and Capsules by Crosslinking and Flow Focusing
Approaches 172
Gautam C. Kim, Nick Hoeft, Justin Lai, Michael S. Wong, Sibani LisaBiswal
Exact Averaging of Laminar Dispersion 174
Ram R. Ratnakar, Vemuri Balakotaiah
The Effect of Aspect Ratio On Taylor Dispersion in Oscillatory Poiseuille Flow in RectangularChannels 175
Anuj Chauhan, ElejdisKulla, Jinkee Lee, Anubhav Tripathi
The Influence of Polymer Additives On Turbulent Energy Distribution In Fully-Developed ChannelFlows 176
Andre Benard, RyanJ. Dowty, Satish Muthu, Charles A. Petty
Bending Dynamics of Semiflexible Colloidal Chains 177
Dichuan Li, Sibani Lisa Biswal
Multiphase Modeling Using Lattice Boltzmann Method 178
Dehee Kim, MyungS. Jhon, Stephen Vinaylll, John Buchanan
EFFECTS ofHydrophobicity-INDUCING Roughness ON MICRO-Flows 179
Margaret Freeman, Dimitrios V. PapavassiliouFlow around Nanoscale Arrays Extending From the Wall of Microfluidic Ducts 180
NgocHong Pham, Dimitrios V. Papavassiliou
Settling of Non-Spherical Particles in Liquids 181
Subrahmaniyam Susarla
Droplet Dynamics in Constricted Microfluidic Channels 182
Moon Soo Lee, Allison Elder, Panagiotis Dimitrakopaulos
Examining the Coil-Stretch Transition in Flexible Polymers 183
Rangarajan Radhakrishnan, Patrick T. Underhill
Smoluchowski Theory of Microstructure for Concentrated Sheared Colloidal Suspensions 184
Ehssan Nazockdast, Jeffrey F. Morris
On the Minimum Separation Attained During the Motion of a Sphere Past a Fixed Spherical or
Cylindrical Obstacle 185
Sumedh R. Risbud, German Drazer
Buoyancy-Driven Motion of Air Bubbles in the Presence of Soluble Surfactants 186
Weihua Li, Nivedita R. Gupta
Liquid Transfer in Printing Processes: 2D and 3D Finite Element Simulations 187
Shawn Dodds, Marcio S. Carvalho, Satish Kumar
Surfactant Effects On Drop Formation in Co-Flowing Fluids 188
XiamengLiu, Yuanyuan Cui, Nivedita R, Gupta
Scalable Synthesis of Self-Assembling Amphiphilic Nanoparticle Clusters Based On Steric Surface
Stabilization 189
Danilo C. Pozzo, Kjersta Larson-Smith
Deposition Patterns From Drying of Colloidal Suspension Droplets 190
Pei-Fang Sung, Michael Harris
Computer Simulation of the Protein Aggregation Pathway Using An Intermediate Resolution Model 191
Erin M. Phelps, Carol K. Hall
Investigating Self-Assembly and Kinetics of the DNA-Peptide Complex Formation 192
Vikas P. Jain, Charles Maldarelli, Raymond Tu
Elucidation and Control of a Triggered Self-Assembling Nucleic Acid Polymer 193
VictorA. Beck, Justin S. Bois, Robert M. Dirks, Niles A. Pierce
Holey Polymer Films Templated by Self-Assembled Arrays of Non-Coalescent Water Drops 194
Vivek Sharma, Mohan Srinivasarao
Solvent-Tuned Block-Copolymer Self-Assembly and Disassembly 195
Paschalis Alexandridis, Biswajit Sarkar, Venkataramanan Ravi, JinendraLakshmichand
Multi-Phase Flow in Co-Axial Microfluidic Devices for Controllable Preparation ofMicroscale
Materials 196
JianhongXu, Wenjie Lan, Shaowei Li, Di Du, GuangshengLuo
Relation of the Three-Phase Line to Surface Deformation 197
Aisha S. Leh, Hartmann N'Guessan, Priyanka Wasnik, Rafael Tadmor
The Role ofSurface Rigidity On Drop Retention Forces 198
Prashant Bahadur, Hartmann E, N'Guessan, Aisha S. Leh, Priyanka Wasnik, Rafael Tadmor
Drop Retention Force as a Function of Drop Size 199Hartmann E. N'Guessan, Prashant Bahadur, Aisha S. Leh, Priyanka Wasnik, RafaelTadmor
Pyrolysis Phase-Change Behavior of Carbon Fiber Reinforced Plastic(CFRP) Exposed to a Flame 200JaeHunLee, Jeong RockKwon, Hyo Kim
The Importance of Surface Volume Representation and a New Modified Parachor Model for
Predicting Surface Compositions of Binary Liquid Mixtures 204Martin Tjahjono, Marc Garland
Study of Two-Component Colloidal Particles at Air/Water Interfaces Using Langmuir-BlodgettTechniques 205
Brian Perea, Huan Ma, Lenore Dai
Wetting Behavior in Water + CiPj and Water + C3P1 + Tetradecane Systems 216
Cheng-Hao Su, Simg-Feng Yeh, Li-Jen Chen
Comparing the Corrosion Effects ofTwo Environments On as-Cast AM60 and AZ91 217
Holly J. Martin, M. F. Horsiemeyer, P. T, Wang
Adsorption of Kinetic Inhibitors On Clathrate Hydrates 219Junshe Zhang, Chi Lo, A. Couzis, Jun Wu, Ponisseril Somasundaran, Jae W. Lee
Hybrid Nanostructure: Organic Rods Formation Induced by Inorganic Nanoparticles 220Li Li, Ruomiao Wang, Guangzhao Mao
Engineering Nanoparticle Array Patterns for the Study of Molecular Crystallization Under
Nanoconfinement 221
Sunxi Wang, Li Li, Daniel Sobczynski, Guangzhao Mao
Nonionizable Surfactants as Charge Control Agents in Nonpolar Liquids 222
Qiong Guo, Virendra Singh, Sven H. Behrens
Flow Characteristics Across Hydrophobic/Hydrophilic Packed Beds in Hele-Shaw Machine 223
Alejandro Martinez, Diana M. Lievano, Pablo Ortiz
AFM Study ofDNA Release Dynamics 224
Yi Zou, Lei Wan, Guangzhao Mao
pH-Responsive Nanoparticles, Colloidosomes and Hybrid Microcapsules: Triggerable Release and
Tunable Permeability 225
Adriana San Miguel, Sven H. Behrens
Micellization of Alkyl-Propoxy-Ethoxylate Surfactants in Aqueous Solutions 226
Biswajit Sarkar, PaschalisAlexandridis
The Effect of Prediluting Antifoam Before Addition to Immunoassay Solutions 227
Daniel L. Obrzul, Alfredo R. Narvaez
Influence of Surfactants in Water On the Behavior ofWater-Striders (Gerridae EurygerrisFuscinervis) 228
Juan Rodrigo Reyes, Daniel Felipe Jaramillo, David Camilo Parra, Pablo Ortiz
Synthesis, Characterization, and Swelling/Contraction Behavior of PNIPAm and PMAA PolymerBrushes Grafted On Gold Substrates 229
ErickS. Vasquez, Marquiia Y. Jones AndKeisha B. Walters
Drop Breakup in Viscoelastic Flow through Periodically Constricted Capillaries 230Shirin SharifiKhobdeh And AH Borhan
Transport of Surfactants From An Aqueous Micellar Solution to An Oil Phase 231Nikhil BholeAnd Charles Maldarelli
Evaluation of a Targeted-QSPR Based Pure Compound Property Prediction System 232
Mordechai Shacham, Inga Paster, RichardL. Rowley, Greta Tovarovski, Neima Brauner
Theory-Based Quantitative Structure-Property Relationship Models for Phase Behavior Predictions 244
K. M, Yerramsetty, B. J. Neely, K. A. M. Gasem
Theory-Based Quantitative Structure-Property Relationship Models for Standard Heat ofFormation
Predictions 245
M. Bagheri, K. M. Yerramsetty, B. J. Neely, K. A. M. Gasem
Aggregation ofHexanol Isomers and of 2-Alkoxyethan-l-Ol Compounds in n-Hexane 246
JohnM. Stubbs, J, Ilja Siepmann
Faster Computation of Virial Coefficients Via Mayer-Sampling Monte Carlo, Integral-EquationTheories, and Graphics Processing Units 247
Katherine R. S. Shaul, Srihari G. Sankararaman, Andrew Schullz, David A. Kqfke
Equation of State for Brine Systems with C02 249ZhidongLi, Abbas Firoozabadi
Liquid-Liquid Equilibria for Ternary Systems of Monoethylene Glycol (1) and Water (2) withCyclohexane, or Octane, or Dodecane, or Hexadecane in the Temperature Range Between 283.15 K
and 323.15 K 250Cecile Lindemann, Ramy A bou Naccoul, Joseph Saab, Ilham Mokbel, Pierre Duchet-Suchaux, Jacques Jose
Nonequilibrium Modeling of An Ammonia-Water Rectifyng Column Via Fundamental
Thermodynamic and Transport Relations 251Chidi Okonkwo
Pressure-Temperature Phase Diagrams for Clathrate Hydrates of Hydrogen + Tetrahydrofuran 252AmirH, Mohammadi, Dominique Richon
Pressure— Temperature Phase Diagrams of Clathrate Hydrates of Hfc-134a, Hfc-152a and Hfc-32 263AmirH. Mohammadi, Dominique Richon
Improving Gas Condensate Reservoir Productivity 274Ade! Elsharkawy
A General Treatment ofPolar-Polarizable Systems for An Equation of State 275
NayefM. Al-Saifi, G. N. Patey, Peter Englezos
Evaluation of the Modified Margules Model for Calculation of Activity Coefficient for AcetylsalicylicAcid Solutions in Some Organics Solvents 277
Gustavo D. Mala Sr., Marco Giulietti
Rational Peptide Design Using Molecular Dynamics for Applications as Emulsifier 278MelissaAlvarez, Andres Fernando Gonzalez Barrios, OscarA. Alvarez
Predicting the Phase Equilibria of Synthetic Petroleum Fluids with the PPR78 Approach 279Jean-NoelJaubert, Romain Privat
Relationship Between the Binary Interaction Parameters (kij) of the Peng-Robinson and Those of theSoave-Redlich-Kwong Equations of State. Application to the Definition of the PR2SRK Model 335
Jean-NoelJaubert, Romain Privat
Tar Removal from Biosyngas in the Biomass Gasification Process Using Methylpalmitate (BiodieselConstituent). Liquid-liquid Equilibria of Water + Extraction Solvent (Methyl Palmitate) + Model
Molecules ofTar (Naphthalene, Anthracene, Phenanthrene, Thiophene and Pyridine) 370
Georgia Bassil, Ilham Mokbel, Jacques Jose, Joseph Saab, Nairn Ouaini, Olivier Guerrini, Ma'ilys Pale, ChristelleGoutaudier
Simulation of the Release of Non-Condensable Gases in Seawater Evaporation 380Pelleri Kangas, Sakari Kaijahiolo, Pertti Koukkari
Thermal Decomposition Mechanisms of MgClj 6H2 O and MgCl2 H2 0 390Qiongzhu Huang, Guimin Lu, Jin Wang, Jianguo Yu
Position Group Contribution Method for the Prediction of the Acentric Factor of OrganicCompounds 392
Qingzhu Jia, Qiang Wang, Jing Biao Chu, Peisheng Ma
Tensile and Flexural Properties in Carbon-Filled Polypropylene-Based Resins 397DanielLopez Gaxiola, Mary Jubinski, Jason M. Keith, Julia A. King, Ibrahim Miskioglu
Molecular Modeling of Complex Fluids 398Christopher Emborsky, Kenneth Cox, Waller Chapman
Compressed Liquid Densities for the n-Heptane + n-Decane System in the Temperature Range of313-363K
399Rodolfo Quevedo-Nolasco, Octavio Elizalde-Solis, Luis A. Galicia-Luna
Experimental Vapor-Liquid Equilibria for the Quaternary System (carbon dioxide + ethanol + n-
hexane + thiophene) at 313 and 363 K 400Ruben P. Mendo-Gonzalez, KarlaE. Vazquez-Hernandez, Octavio Elizalde-Solis, Luis A. Galicia-Luna
A New Modeling Approach for C02- Water Mixed Gas Adsorption On Coals 401SayeedA. Mohammad, Jing Chen, Robert L. Robinson Jr., KhaledA. M. Gasem
Revision and Extension of the COSMO-SAC Model 402
Chieh-Ming Hsieh, Stanley I. Sandler, Shiang-Tai LinIce - Clathrate Hydrate - Gas Phase Equilibria for Argon + Water and Carbon Dioxide + WaterSystems 403
Amir H. Mohammadi, Dominique Richon
Density Measurements of Qatari Natural Gas Mixtures Via Magnetic Suspension Densimeter 417Men Atilhan, Santiago Aparicio, Kenneth R. Hall
Viscosity Characterization of Qatari Type Natural Gas Mixtures 418
MenAtilhcm, Santiago Aparicio, Kenneth R. Hall
Wong-Sandier Mixing Rules: Their Versatility Beyond Phase Equilibrium Calculations 419
Ricardo Macias-Salinas
Transport and Thermodynamic Properties of Sp-Bonded Liquid Metals: Molecular DynamicsSimulations and Hard Sphere Perturbation Theories 420
R. Ravi, B Hemanth Kumar
Partitioning of Synthetic Antibiotics in Ionic-Liquid-Based Aqueous Biphasic Systems 421
Joao M. M. Araiijo, Mara G. Freire, JoaoA. P, Coutinho, Luis P. N. Rebelo, IsabelM. Mairucho
Spreading On Nano Blend Perfluoropolyether Films Over Carbon-Overcoated Disks Via Molecular
Dynamics 422
Pit Seung Chung, Robert L. Smith, Myung S. Jhon
Implementation ofAcid and Base Site-Site Interaction to Characterize Vapor Liquid EquilibriumBehavior of Aliphatic Nitrates
,424
Ehsan Moharreri, Phil Stuhldreher, RichardElliott
Cellulose Nanocrystals Liquid Crystalline Suspensions: Rheology and Phase Behavior 425
EstebanE. Ureiia-Benavides, Christopher L. Kitchens, Virginia A. Davis, Ao Geyou
Quantitative Structure-Property Relationship Model for Prediction ofOctanol-Water Partition
Coefficient 426
K. M. Yerramsetty, B. J. Neely, K. A. M. Gasem
First-Principles Investigation of the Environment-Dependent Mechanisms of Alkali Promotion in
Heterogeneous Catalysis 427
Hongliang Xin, SuljoLime
DFT Studies of Coverage Dependent Dipole-Dipole Interactions and Effect of Uniform Electric Field
On Chemisorption of CO and NO On Pt(lll) 428
Prashant Deshlahra, EduardoE Wolf, William Schneider
Selective Activation of Methyl Acetate On Pd Surfaces 429
LijunXu, YeXu
Methane Dehydrogenation On Platinum-Based Nanocluster Catalysts 430
NathanA. Fine, Cynthia S. Lo
Theoretical Investigation of Reaction Pathways of the Deoxygenation ofPropanoic Acid to PropaneOver Pd(lll) Model Surfaces 431
Andreas Heyden, Jianmin Lu
Density Functional Theory Studies of Hybrid Production of Biorenewable Aromatic Feedstocks 432
Jin Yang, Ashwin Ramasubramaniam, Paul Dauenhauer
Structural Sensitivity ofthe Water Gas Shift Reaction in Platinum Surfaces 433
Michail Stamatakis, Dionisios G. Vlachos
Non-Equilibrium Dynamics of Nanoparticle-Laden Fluid Interfaces 434
Valeria Garbin, John C. Crocker, Kathleen J. Slebe
Effect of Ionic Strength On Polymer Adsorption and Particle Flocculation Kinetics 435
Ping Peng, Gil Gamier
Structure of Multi-Component Colloidal Lattices at Oil-Water Interfaces 436
Huan Ma, Lenore L. Dai
Monte Carlo Simulation Methods for Calculating the Interfacial Properties ofFluids at
Heterogeneous Surfaces 447
VaibhawKumar, Jeffrey R, ErringtonSimulation Studies of Confinement ofWater Molecules On Crystalline Faces of Cotton Cellulose 448
Pradeep Venkataraman, HankAshbaugh, Glenn P. Johnson, AlfredD. French
Watching the Formation of "Nanoemulsions" From Microemulsions — Attempts Using Cryo-TEMDirect Imaging 449
Alon McCormick, HanseungLee, Eric Morrison
On the Surface Adsorption of Colloidal Particles in Microfluidic Flows 450
Eric S. G. Shaqfeh, Sean Fitzgibbon
Removal of Particles From Surfaces Using Non-Newtonian Fluids 451
Tienyi Theresa Hsu, Curtis W. Frank, Gerald Fuller
Localized Colloidal Forces and Hydrodynamic Interactions: How Coupling Produces Adhesive
Selectivity and Dynamic Motion Signatures 452
Maria M. Santore
Particle Segregation in Drying Coatings 453
RichardE. Trueman, Alexander F. Routh, Martin Murray, Simon Emmett, Elsa Logo Domingues
Relating Particle Microstructure to Mechanical Reinforcement of Polymer Nanocomposites 454
David L. Green, Maura McEwan
Gel Electrophoresis of Soft Nano-Spheres 455
Reghan J. Hill, Tennyson Doane, Clemens Burda
Diffusiophoresis: A Colloidal Perspective 456
John F. Brady
Computational Studies of Local Friction Coefficients in Confining Geometries 457
BryceD. Slurtevant, David S. Corii
Microfabrication of Anisotropic Media for Particle Separation Devices 458
Raghavendra Devendra, German MDrazer
Electrokinetic Assembly of Colloidal Particles in a Galvanic Cell 459
Christian Punckt, Linda Jan, llhan A. Aksay, Boris Khusid
Process Technology Evaluation for Lignocellulosic Bioethanol Production: Plantwide Configurations
Using a Dynamic Modeling Approach 460
Ricardo Morales-Rodriguez, Anne S, Meyer, Krisi V. Gernaey, Giirkan Sin
Comparison of One and Two Step Methods for Producing Jet Fuel Building Blocks From Cellulosic
Biomass: Hemicellulose Release and Levulinic Acid Production From Maple Wood 462
Taiying Zhang, Jian Shi, Charles Wyman
Sensitivity and Uncertainty Analysis of Updated Corn Stover to Ethanol Process Design andEconomic Models 463
Ling Tao, David Humbird, Andy Aden, Eric C. D. Tan
Two-Stage Gas Stripping Recovery Process for Enhanced Butanol Production in Acetone-Butanol-
Ethanol Fermentation by Clostridium Beijerinckii 465
ChuangXite, Shang-Tian Yang
Exploring Three Pathways to Convert a Hemi-Cellulose Rich Pre-Pulping Extract Into Long-ChainAlcohols Via the MixAlco® Process 466
Abigail S. Engelberth, M. Clayton Wheeler, G. Peter Van Walsum
Optimizing a Separate Hemicellulosic and Cellulosic Conversion Process Design for ProducingEthanol 480
Alexandre Chapeaux, Nancy Dowe, Daniel J. Schell
Ionicity in Ionic Liquids: Inorganic Salts Effect On the Thermophysical Properties of Ionic Liquids 481
Ana B. Pereiro, Joao M. M. Araujo, Francisco J. Delve, Ana Rodriguez, Isabel M. Marrucho, Jose N. CanongiaLopes, JoseM. S. S. Esperanca, Luis P. N. Rebelo
Molecular Dynamics Simulations of H20 and C02 at An Ionic Liquid Interface: Effect of a Third
Component On C02 Absorption Dynamics 482
Marcos Perez-Bianco, Edward J, Maginn
Effect of Pore Size, Pore Geometry and Pore Loading On the Properties ofIonic Liquids Confined
Inside Nanoporous Carbons 483
Joshua D. Monk, Francisco R. Hung
Molecular Simulation ofIonic Liquids Confined Between Graphene Sheets: Comparison with Quasi-Elastic Neutron Scattering Experiments 484
Michael Rouha, DavidJ, Wesolowski, Peter T. Cummings, De-En Jiang
Aluminum as a Secondary Battery Anode Material Electrodeposited From Ionic Liquids 485
Nilesh D. Ingale, Joshua Galloway, Dan Sleingarl, SanjoyBanerjee, Alexander Couzis
Falling-Droplet Interfacial Mass Transport with [HMIm] [Tf2n] and 1-Octene 486Azita Ahosseini, Jerzy Petera, LaurenceR. Wealherley, Aaron M. Scurto
Ionic Liquid Solvents for the Structuring ofAmphiphilic Block Copolymers 487Aikaterini Tsoutsoura, Paschalis Alexandridis
Capillary Break-up During Jetting ofWeakly Viscoelastic Fluids: Fluids Mechanics and Rheometry 488
Vivek Sharma, Arezoo M. Ardekani, James G. Serdy, Phil Threfall-Holmes, Gareth H. McKinleyA Computational Study of the Influence ofViscoelasticity On the Interfacial Dynamics of Dip CoatingFlows 489
Arash Abedijaberi, Eric S. G. Shaafeh, Bamin Khomami
Purely Elastic Instabilities in Parallel Shear Flows 490Paulo E. Arratia, Lichao Pan
Simulations ofWake Stabilization in Viscoelastic Flow Pasta Cylinder 491
DavidH. Richter, Gianluca Iaccarino, Eric S. G. Shaqfeh
Shear Alignment of Neat and Nanoparticle Loaded Block Copolymer Hydrogels 492
Lynn M. Walker, Theresa Lafollette
Effect of Particle Size Distribution On Slurry Rheology 493
Jaehun Chun, Paul R. Bredt
Molecular Imaging of Shear Inhomogeneity (Wall slip/Shear Banding) in Entangled Fluids 494
Pouyan E. Boukany, Orin L. Hemminger, Slri-Qing Wang, L. JamesLee
Slip-Link Simulations ofEntangled Polymers in Planar Extensional and Planar Mixed Flows with
Comparison to Experiments 495
Amit Kushwaha, Eric ShaqfehActive and Hibernating Turbulence in Minimal Channel Flow ofNewtonian and Polymeric Fluids 496
LiXi, Michael D. Graham
Differential Kinetics ofPolyox Degradation During Drag Reduction in a Smooth Pipe 497
Preetinder S. Virk, Joseph M. Derosa, Yazeed N. Al-Rashed, Eva Y. Cheung
Modeling and Simulation of Subsurface Processes in Oil Recovery and Carbon Storage 498
Angelo Lucia, George A. ZyvoloskiNew Research Simulation Framework for Flow Modeling ofComplex Physical System 500
Denis Voskov
New Stochastic Approach to Construct Porous Media Geometry Models and Simulation of Non-
Darcy Flows ,514
FengXiao, Michael Newman, Xiaolong Yin
Modeling and Analysis of Wormhole Formation in Carbonates with Diverting Acids 515
Ram R. Ratnakar, Nitika Kalia, Vemuri Balakotaiah
A Coupled Control-Volume Finite Element Geomechanical Model for Discrete-Fracture Reservoir
Simulators 516
Nan Zhao, Milind Deo, John McLennan
Multiphase Compositional Space Parameterization for General-Purpose Thermal-CompositionalSimulation 521
Alireza Iranshahr, Denis Voskov, Hamdi Tchelepi
DNA Looping Mediated by Two-Site Binding Proteins: Insights From Brownian DynamicsSimulations 535
Martin Kenward, GauravArya
Improved DNA Intermediate-Resolution Model for Biological Applications 536
Johnny R. Mawy-Evertsz, CarolK. Hall
Taming the Complexities ofDNA Hybridization On Surfaces 537
Terry J. Schmitt, Thomas A. Knottslv
Viscosity Measurements of High Concentration DNA Solutions Over a Wide Temperature Range 538
Jessica Burger, Arno Laesecke
Molecular Dynamics Simulation Study of DNA Damage Recognition 539
MohamedA. Seyam, Arthi Jayaraman
Effect of Calcium On the Interactions Between Synaptotagmin-I with Membrane Bilayers 540
Navendu Bhatnagar, Jeffrey Potoff, Charles W. Manke
Using RareWater Fluctuations to Uncover the Principles Governing Protein Interactions and
Mechanisms of Biological Assembly 541
Amish J, Patel, Sumanth Jamadagni, Patrick Varilty, Shekar Garde, David Chandler
Direct Observation of Flexible Polymer Chain Dynamics Using ssDNA 542
ChristopherBrockman, Sun Jit Kim, Folarin Latinwo, Charles M. Schroeder
Dynamics ofSingle DNA Molecules During Electrophoresis in a Microfabricated Post Array 543
Daniel W. Olson, Jia Ou, Kevin D, Dorfman
Quantifying Transcription of Clinically Relevant Immobilized DNA within a Continuous Flow
Microfluidic Reactor 544
Stephanie McCalla, Anubhav Tripathi
Determination of Active Bending Moments Generated During Ciliary Beating 545
AshokS. Sangani, Jyothish S. Vidyadharan, Kenneth W, Foster, HiroshiHiguchi
High Speed PTV of Flow Fields in An Impeller Driven Respiratory Assist Catheter 546
Franklin Shaffer, Nathan Moore, Balaji Gopalan, William J. Federspiel, GregBwgreen
Influence of Non-Newtonian Fluid Dynamics On SAW Induced Acoustic Streaming in View of
Biological Applications 547
Reetu Singh, Subramanian Sankaranarayanan, Venkat R, Bhethanabotla
Motion of Capsules and Erythrocytes in Microfluidic Channels and Vascular Microvessels 550
Panagiotis Dimitrakopoulos, Shugi Kuriakose
The Impact of Biological Fluctuations On Transport Processes within Live Bacterial Cells 551
AndrewJ, Spakowitz, Stephanie Weber, Julie Theriol
Numerical Simulation of Cross-Flow Margination of Platelets in Small Vessels 552
Hong Zhao, Eric S. G. Shaqfeh
Flagellar Bundling 553
Pieter J. A. Janssen, Michael D. Graham
NO Reduction by H2 On Platinum Catalysts 554
CarrieA. Farberow, Masayuki Yoshimura, Enrique Iglesia, Manas Mavrikakis
First Principles Simulation ofIntermediate Steps in Nitrate Reduction On Metal Catalysts 555
Doirell C. McCalman, William F. Schneider
On the Reaction Mechanism of Methanol Synthesis and the Water Gas Shift Reaction On Cu 556
Lars C. Grabow, Memos Mavrikakis
Exceptions to the d-Band Model of Chemisorption On Metal Surfaces: The Dominant Role of
Repulsion Between Adsorbate States and Metal d-States 557
HongliangXin, SuljoLinicSimple Adsorbate Diffusion Barriers On Transition-Metal Stepped Surfaces and Nanoparticles 558
Guowen Peng, Memos Mavrikakis
The Influence ofthe Metal and Coadsorbates On the Activation of C-H and O-H Bonds Over
Transition Metal Surfaces 559
DavidHibbitls, MatthewNeurock
Energetics and Statistics of 02 Dissociation Over Pt(lll) Surface at Finite Coverages 560
Chao Wu, David Schmidt, ChristopherM. Wolverton, William F. Schneider
The Role ofNon-DLVO Forces in Silica Interactions in NMP-Water Mixtures 561
Jung-Hyun Lee, Carson Meredith
A Systematic Study of the Effect of Roughness of Contacting Surfaces On Stiction Between Them 562
NaveedAnsari, K. M. Hurst, C. B. Roberts, W. R. Ashurst
On the Investigation ofFrictional Properties in Pure and Mixed Fluorocarbon/HydrocarbonMonolayers 563
J. BenLewis, Jose L, Rivera, Steven G, Vilt, Kane G. Jennings, Clare McCabe
Role of Convection and Viscoelastic Phase Separation (VPS) in the Crystal 564
Marlena Brown, Paul Takhislov
Free Energy for Confinement of a Single Polymer Chain 565
ZhehuiJin, Jianzhong Wu
Adsorption Isotherms of Cationic and Anionic Surfactants On Hydrate Particles 566ChiLo, Jae W. Lee, A. Couzis, Junshe Zhang, Ponisseril Somasundaran
Measurements of Competitive Surfactant Adsorption On a Dispersed Nanotube 567
Vinayak Rastogi, Ji Yeon Huh, Jeffrey A. Fagan
Sandler and the Years at Delaware 568T. W. FraserRussell
Stan Sandler: Mentor to the Boomers 569Mark Barteau
Stan Sandler: My First Statistical Mechanics Teacher 570
Amp ChakrabortySolvent Effects On Reactions in Supercritical Fluids 571
Michael T. Klein
Clathrate Hydrates: A Microscopic View to Macroscopic Phenomena 572Amadeu K. Sum
Molecular Origins of Antibody Phase Behavior 573Peter M. Tessier
Electrochemical Porosimetry 574
Kun-Hong Lee, Hyim-Kon Song
My Interactions with Professor Stan Sandler 575Rakesh Agrawal
Stan Sandler: Intellectual and Professional Leader 576Pablo G. Debenedetti
Modeling Biorelevant Systems 577Gabriele Sadowski
Pseudo-Retrograde Behavior of the Hydrate Phase in Systems ofCarbon Dioxide, Water,Tetrahydrofuran and Sodium Chloride 578
CorJ. Peters, KhalikM. Sabil
Quantifying Specific Interactions in C02 - Polymer Systems 580Amyn Teja, Yanhui Yuan
Stan Sandler, a Vital Force in Chemical Engineering 581Morton Derm
Estimation ofthe Cost Impacts of Retrofit Biorefinery Implementation Using Operations DrivenCosting 582
VilleEemeli Hytonen, Richard Phillips, Paul R. Stuart
Fully Integrated Lignocellulosic Biorefinery with On-Site Production of Enzymes and Yeast 598Jama Kuijvenhoven, Hans Kroon, Reinder Hamstra, Manoj Kumar
Improving Simultaneous Sacchariflcation and Co-Fermentation (SSCF) Performance by OptimizingBiomass and Enzyme Feeding Strategies 600
Man Shi, YiJin, Mirval Ebrik, Taiying Zhang, Charles Wyman
Integrated Design ofthe MixAlco Process for the Conversion of Biomass to Hydrocarbon Fuels 601
VietPham, Mark Holtzapple, MahmoudM. El-Halwagi
Consolidated Bioprocessing (CBP) ofAFEX Treated Biomass by Clostridium Phytofermentans 602
Mingjie Jin, Dahai Gao, Bruce Dale, Venkatesh Balan
Reconflgurable Bioenergy Production 603
Henry Y. Wang
Dynamics of Surface Structure Evolution in Colloidal Adsorption: Charge-Patterning 604
Damien Brewer, MichaelTsapatsis, Salish Kumar
The Diffusiophoretic Self-Propulsion ofPatchy Particles Driven by a Catalytic Reaction On the
Particle Surface 605
Nima Sharifi Mood, AmarB. Pawar, Charles MaldarelU, Joel Koplik, JlonaKretzschmar
Coupled Atomistic-Continuum Model for Lubricated Flexible Membranes 607
Fong YewLeong
A Theoretical and Simulation Study ofthe Coupling Between Chemical Equilibrium and PhysicalInteractions That Determine Self-Organization in End-Grafted Polyelectrolytes , 608
MarkJ. Uline, Maria Tagliazucchi, Athanassios Z. Panagiotopoulos, Igal Szleifer
Determining the Free Energy of Nano-Conflned Fluids 609Li Wan, Hugh Docherly, Jayant K. Singh, Peter T. Cummings
Molecular Level Modeling of Three-Phase Contact 610
Ateeque Malani, MiguelA. Amat, Gregory C, Ruiledge
Prediction of Surface Tension for Dilute Binary Aqueous Systems Using a Molecular
Thermodyanmic-Based Model .....611
Joseph J. Biernacki, DonaldP. Visco, Naresh Tadisina
Measurements of the Rate of Solid Nucleation in Drops ofSupercooled Water and Hexadecane Usinga High-Throughput Microfluidic Apparatus 612
Claudiu A, Stan, George M. Whitesides
Computer Simulation ofNucleation in Small Organic Crystals: Homogeneous Nucleation in Benzene 614
Manas R. Shah, Erik Santiso, Bernhardt L. Trout
Analysis ofFluid Flow and Mass Transport During AFM Measurements of Solution Crystal Growth 615
Wei Wang, Andrew Yeckel, Jeffrey J. Derby
Homogeneous Nucleation and Growth: From Equilibrium-Based Analysis of the Embryos to the
Dynamics ofthe Phase Transition 616
Korosh Torabi, David, S. Corti
Computational and Experimental Investigations of Laser-Induced Nucleation 618
Brandon C. Knott, Jerry L. Lame, Alec M. Wodtke, Baron Peters, MichaelF. Doherty
Molecular Dynamics of Heterogeneous Bubble Nucleation and Growth : Study of Contact Line
Motion Relevant to Nucleate Pool Boiling 619
Jinyong Bao, Joel Koplik, David Rumschitzki
Phase-Field Modeling of Spiral Steps and Island Nucleation During the Growth of Crystalline ZnONanowires 621
Wei Wang, Andrew Yeckel, Jeffrey J. Derby
Characterization ofBubbly Two-Phase Flows Using l'IV, Shadowgraphy and PTV Techniques 622
KhaledJ. Hammad
Self-Sustained Oscillations in the Flow ofa Suspension through a Capillary Network 623
Jeffrey M. Davis, C. Pozrikidis
An Adaptive Lattice Boltzmann Method and Its Application in Multiphase Flows 624
Zhao Yu, Hui Yang, L.-S. Fan
Measurement of Bubble Size Distribution in High Pressure Bubble Columns Using BorescopeImaging Technique 625
Md. Iqbal Hossain, Tao Chen, Yanhui Yang, Armando Borgna, Raymond Lau
The Effect of Surface Wettability On Foam Stability 626Kun Ma, George J. Hirasaki, SibaniLisa Biswal
Euler-Lagrange Modeling ofTurbulent Bubbly Flows with Coalescence and Breakup 627
Radompon Sungkom, Jos Derksen, Johannes Khinast
A Quadrature-Based Moment Method for Simulation of Bubble Columns 628
Cansheng Yuan, Rodney O. Fox
Assessment of Two-Phase Annular Flow Models for Industrial Application 629
Sarah M. Monahan, Prashant Tiwari, Greg Laskowski, Consiantin Dittu
Circulating Fluidized Bed Challenge Problem Experimental Test Results 640
Lawrence J. Shadle, J. Chris Ludlow, Ray Cocco, James Spenik, Rupen Panday, Allan Issangya, RajivDaslane,FrankShaffer, Chris Guenther, Eric Johnson
Rheology and Mass Transport of Biomass Slurries by Fiber-Level Simulation 650
Jianghui Wang, Daniel J. KlingenbergAccurate Representation ofEoS Related Non-Linearities for Compositional Flow Simulation 651
Rustem Zaydallin, Denis Voskov, Hamdi TchelepiRate Dependent Oil Recovery in Fractured Basement Reservoirs 663
Justin Wriedt, MilindD. Deo, Thomas Doe
Methodology for the Selection of Small Scale LNG Technologies for Remote Gas Production 664
Luis A. Castillo, Carlos A. Dorao
Modeling and Simulation in Tight Gas Sands with Different Fracture Orientation and StudyingImpacts ofGeo-Mechanical Properties in Tight Gas Sands 674
Swapnil V. Thakvr, John McLennan, Milind D. Deo, Justin Wriedt, Nan Zhao
An Eulerian-Lagrangian Model to Predict Filter Cake Formation and Expression in Oil Drilling 675
Jeremiah N. Mpagazehe, C. FredHiggs III
Thermodynamically Dominant Hydration Strutures of Amino Acids 676
Safir Merchant, Dilip Asthagiri
Microscopic Models of Chiral Amplification and Symmetry Breaking 677
Harold W. Hatch, FrankH. Stiltinger, Pablo G. Debenedetti, Thomas G. Lombardo
Helix Stabilization of Poly(ethylene glycol)-Peptide Conjugates 678
Hank Ashbaugh, Amit S. Jain
Painting Protein Surfaces with a Nanoscale Paint-Brush: Hydration, Fluctuations, and Interactions of
Proteins in Solution 679
Amish J. Patel, Sumanth Jamadagni, HariAcharya, Shekhar Garde
Osmotic Virial Coefficients of Protein Solutions: Effect of Differing Ensemble Constraints and
Connection to Experiment 680Daniel W. Siderius, William P. Krekelberg, Christopher J. Roberts, Vincent K. Shen
The Crystallization Thresholds Determined by the Residual Entropy Rule for the Two-Term Yukawa
Potential as a Model for Protein Solutions, 682
LloydL. Lee, Steven J. Simon, Franklin S. Ramos, Michael C. Hara, Andrew J. Winkle, Jean-Marc Bomont
Thermal and Mechanical, Multistate Folding Mechanisms of Ribonuclease H 683
TerryJ, Schmiit, Jonathan E. Clark, Thomas A. Knotls Iv
Bioethanol Dehydration in Thermally Integrated Extractive Distillation Columns 685Yasar Demirel, Nghi Nguyen
Integrated Biorefineries: Isolation and Characterization of Lignin From Ionic Liquid Pretreated
Biomass for the Production of Value Added Lignin by-Products 692Thehazhnan (Thihal) K. Ponnaiyan, Sasidhar Varanasi
Ionic Liquid Recovery and Reuse in Ligno-Cellulosic Biomass Pretreatment Processes 693XiDu, G. Glenn Lipscomb
Flocculation Dynamics of Lignocellulosic Hydrolyzates and Floe Characteristics 694Rakesh Yasarla, Bandani Ramarao, Thomas Amidon
Process Simulation of Pulp Mill-Based Integrated Biorefinery with Hemicellulose Pre-Extraction and
Black Liquor Gasification 703
Hua-Jiang Huang, Shri Ramaswamy
Determining the Dilute Acid Hydrolysis ofNatural and Hybrid Poplar Species Grown in Turkey 704
Bahattin Giirboy, Giilnur Mertoglu Elmas, Oznur dzden, Mahmut Bayramoglu, Bahri Ovaly, Sacit Kocer
Visualizing Complex Flows in Cellulosic Suspensions Using Magnetic Resonance Imaging 705David M. Lavenson, Emilio J. Tozzi, Michael J. McCarthy, Robert L. Powell
Quantifying and Understanding Velocity and Stress Correlations in Suspensions of SwimmingMicroorganisms 706
Patrick T. Underbill, Michael D. Graham
Micro-Scale Nonlinear Viscoelasticity of An Aging Colloidal Gel Using a Magnetic Tweezer 707
Jason P. Rich, Jan Lammerding, PatrickS. Doyle, Gareth H. McKlnley
Diffuse-Interface Modeling and Simulation of Amphiphilic Fluids as Ternary Mixtures 708Andrea G, Lamorgese, Sanjoy Banerjee
Measurement of Shear-Induced Diffusivity of a Dilute Suspension in the Vicinity of Walls 709Ankit Rohatgi, Mary-Kate Duncan, David T. Leighton Jr.
Dynamics of Suspensions ofElastic Capsules Flowing in Confined Geometries 711Pratik Pranay, Kushal Sinha, MichaelD, Graham
Dip Coating of Carbon Nanotube Films Containing Highly Aligned Whisker-Like Crystallites 712
Anson Ma, Colin Young, Budhadipta Dan, JaewookNam, Natnael Behablu, Dmitri Tsentalovich, Mainak
Majumder, Li Song, Matteo Pasqttali
Flow ofDense Soft Particle Suspensions 713
Yeng-Long Chen, Chia Wei Hsu
Irreversible Flow-Induced Structure Transition in Cylindrical Micelle Solutions 714
M. Vasudevan, E. Buse, D. La, B. Khomami, A. Q. Shen, R. Sureshkumar
Electrodeless Drop-On-Demand Printing of Personalized Unit Doses 715
YueyangShen, Ezinwa Elele, Prashanth Pale, Boris Khusid, Bozena Michniak-Kohn
DFT and Parameterized-Model Studies On the Reactivity of Heterogeneous Catalyst Surfaces:
Alloying and Coverage Effects 716
Nilay Inoglu, John R, Kilchin
Support Effects On the Catalytic Properties of Pt-Au Bimetallic Nanoparticles: A Multi-Scale
Simulation Study 717
Brian H. Morrow, Daniel E. Resasco, Alberto Striolo
Nucleation and Growth of Pd-Ag Bimetallic Catalyst On Anatase TiO2(101) Surface: A First-
Principles DFT Study 718
You Han, MingZhang, ChenhongXu, Wei Li, Jinli Zhang
Investigating the Dissolution ofPlatinum-Based Alloy Catalysts for Fuel Cells Using Kinetic Monte
Carlo and Density Functional Theory Simulations 720
Rafael Callejas-Tovar, Perla B, Balbuena
A Density Functional Theory Study of Hydride Transfer Over Zeolites Utilizing a Periodic ModelingApproach 722
GregoryM. Mullen, Michael J. Janik
Theoretical Studies ofAlkene Isomerization and Dimerization in Zeolites t 723
Joseph S. Gomes, Martin Head-Gordon, Alexis T. Bell
A DFT Study ofthe Mechanism of Zeolite-Catalyzed Carbonylation ofDimethoxymethane — a
Critical Step along the Path From Synthesis Gas to Mono-Ethylene Glycol 724
Vladimir Shapovalov, Alexis T. Bell
The Effect of Surfactants On the Breakup ofAn Axisymmetric Laminar Jet 725
Justin Walker, Richard V. Calabrese
Effect ofPerturbation Wavelength On Jets ofComplex Fluids 727
Rqjeswari J. Muddu, JiakaiLu, Carlos M. Corvalan, PaulE. Sojka
Relationship Between Contact Angle Hysteresis and Electrowetting On Dielectric 728
Rohini Gupta, Joelle Frechette
Nanoparticle-Based Surface Modifications for Microtribology Control 729
KendallM. Hurst, NaveedAnsari, Christopher B, Roberts, W. RobertAshurst
The Role ofDiffusion in Dynamic Interfacial Tension Data: The Transition From Diffusion-Limited
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Interfacial Aging of Blood Serum Studied by Active Microrheology 731
Prajnaparamita Dhar, Joesph A. Zasadzinski
Hydration Force Between Mica Surfaces in Li+, K+, and Cs+ Aqueous Electrolyte Solutions 732
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Under Pressure: Quasi-high Pressure Effects in Nano-pores 735
Yun Long, Jeremy C. Palmer, Malgorzata Sliwinska-Bartkowiak, Benoit Coasne, Keith Gubbins
Mixing and Packing ofFine Particles ofDifferent Sizes 737
Robert Pfeffer, Huiju Liu, Castas Gogos
Opportunities, Challenges and Advances in Process Simulation and Applied Thermodynamics 738
Chau-Chyun Chen
Thermodynamics Problems Encountered and Solved as Mentored by Professor Sandler 739
DavidShan-Hill Wong
Biological Nanoporous Materials for C02 Capture and Pharmaceutical Separation: A Molecular
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Asilomar and Beyond 742
Charles A. Eckerl
Stan Sandler - The Ultimate Triple Threat 743
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Thermodynamics and Phase Behavior of Ionic Liquids with Gases 744
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A Priori Phase Equilibria Predictions From First-Principles Solvation Calculations 745
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Using Molecular Dynamics Simulations to Develop Constitutive Models for CFD Simulations of
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Jennifer Sinclair Curtis, Benjamin D. James
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Uniform Composite Nanoparticles for the Protection of Ultraviolet Sensitive Molecules 748
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Surface Controlled Shape Design ofDiscotic Micro-Particles 750
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