Post on 29-Apr-2022
S1
Supplementary material
Molecular Mechanisms of Suppressing Asphaltene Aggregation and Flocculation by Dodecylbenzenesulfonic Acid Probed by Molecular Dynamics Simulations
Bin Jiangdagger Rongya ZhangdaggerDagger Na YangdaggerLuhong Zhangdagger Yongli Sundagger Cuiying Jiansect
Lan LiuDagger and Zhenghe XuDagger
daggerSchool of Chemical Engineering and Technology Tianjin University Tianjin
300072 China
DaggerDepartment of Chemical and Material Engineering University of Alberta Edmonton
Alberta Canada T6G 1H9
sectDepartment of Materials Science and Engineering Massachusetts Institute of
Technology 77 Massachusetts Ave Cambridge MA 02139 USA
Corresponding author Department of Chemical and Material Engineering University of Alberta
Edmonton Alberta Canada
E-mail zhengheualbertaca (Zhenghe Xu)
Corresponding author School of Chemical Engineering and Technology Tianjin University
Tianjin 300072 Peoples Republic of China
E-mail address yangnaynatjueducn (Na Yang)
S2
Figure S1 Structure of C5PeC11 and DBSA
Table S1The force field parameters for the substances
Molecule Atom type σnm єkJmol-1
H (-COOH) 0 0O (-OH) 0295 0850C(-COOH) 0358 0277O(-C=O) 0276 1279CH1 0502 0095CH2 0407 0411CH3 0375 0867C 0358 0277N 0357 0293
C5PeC11
H 0237 0118S 0356 1297O(-S=O) 0285 1057O (-OH) 0295 0850H(-SOOOH) 0 0C 0358 0277H 0237 0118CH2 0407 0411
DBSA
CH3 0375 0867CH2 0407 0411
n-heptaneCH3 0375 0867C 0358 0277H 0237 0118TolueneCH3 0375 0867
S3
Table S2 Charges for functional groups of the substances
Functional groups ChargesS1-S6
-(C=O)-OH(from left to right) 0330 -0450 -0288 0408
N and aliphatic carbon connected with N -0200 0200
Ketone carbon and oxygen (C=O) 0450 -0450
Aromatic carbon and hydrogen (C-H) -0140 0140
Aliphatic carbon 0
-C-SO2OH (from left to right) 0160 1043 -0535 -0543 0410
Table S3 Comparison of simulated and experimental properties for toluene and
n-heptane
MoleculeSimulated
density (kgm3)
Experimental density
(kgm3)S7
Simulated RMSD
(times10-9m2s-1)
Experimental RMSD
(times10-9m2s-1) S8S9
Toluene 86560 plusmn01 867 188 plusmn 002 170
n-heptane 68635 plusmn 21 684 342 plusmn 005 310
The average value of the density obtained for the simulated bulk n-heptane and
toluene was 68635 plusmn 21 kgm3 and 86560 plusmn01 kgm3 respectively These values
agreed fairly well with the published experimental results of 684 kgm3 and 867 kgm3
respectivelyS7 Furthermore the simulation predicted the bulk self-diffusivity of these
molecules as (342 plusmn 005) times 10-9 m2s-1 and (188 plusmn 002) times 10-9 m2s-1 respectively
These calculated results were comparable with the reported literature values of 310
times10-9 m2s-1 and 170 times 10-9 m2s-1 respectivelyS8S9
Figure S2 shows the radial distribution functions (RDFs) between polyaromatic
cores of C5PeC11 molecules in different simulation systems It can be seen that after
S4
70 ns the peaks for different time windows overlapped with each other suggesting
the attainment of dynamic equilibrium after 80 ns In addition it can be seen from
Figure S3 that that the values of exhibited an overall decreasing trend at the
beginning corresponding to the aggregation between model compounds in each set of
the simulations These curves reached their final plateau values after a certain time
The plateau values reflected the system reach equilibrium configuration Whatrsquos more
it can be seen from Figure S4 and Figure S5 that the temperature and potential energy
at the end of the MD simulation fluctuated near the equilibrated state These
phenomena cooperated with each other and proved that the simulation cell became
equilibrated before analysis in our research
S5
Figure S2 RDF between polyaromatic cores of C5PeC11 as a function of time in (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S2
Figure S1 Structure of C5PeC11 and DBSA
Table S1The force field parameters for the substances
Molecule Atom type σnm єkJmol-1
H (-COOH) 0 0O (-OH) 0295 0850C(-COOH) 0358 0277O(-C=O) 0276 1279CH1 0502 0095CH2 0407 0411CH3 0375 0867C 0358 0277N 0357 0293
C5PeC11
H 0237 0118S 0356 1297O(-S=O) 0285 1057O (-OH) 0295 0850H(-SOOOH) 0 0C 0358 0277H 0237 0118CH2 0407 0411
DBSA
CH3 0375 0867CH2 0407 0411
n-heptaneCH3 0375 0867C 0358 0277H 0237 0118TolueneCH3 0375 0867
S3
Table S2 Charges for functional groups of the substances
Functional groups ChargesS1-S6
-(C=O)-OH(from left to right) 0330 -0450 -0288 0408
N and aliphatic carbon connected with N -0200 0200
Ketone carbon and oxygen (C=O) 0450 -0450
Aromatic carbon and hydrogen (C-H) -0140 0140
Aliphatic carbon 0
-C-SO2OH (from left to right) 0160 1043 -0535 -0543 0410
Table S3 Comparison of simulated and experimental properties for toluene and
n-heptane
MoleculeSimulated
density (kgm3)
Experimental density
(kgm3)S7
Simulated RMSD
(times10-9m2s-1)
Experimental RMSD
(times10-9m2s-1) S8S9
Toluene 86560 plusmn01 867 188 plusmn 002 170
n-heptane 68635 plusmn 21 684 342 plusmn 005 310
The average value of the density obtained for the simulated bulk n-heptane and
toluene was 68635 plusmn 21 kgm3 and 86560 plusmn01 kgm3 respectively These values
agreed fairly well with the published experimental results of 684 kgm3 and 867 kgm3
respectivelyS7 Furthermore the simulation predicted the bulk self-diffusivity of these
molecules as (342 plusmn 005) times 10-9 m2s-1 and (188 plusmn 002) times 10-9 m2s-1 respectively
These calculated results were comparable with the reported literature values of 310
times10-9 m2s-1 and 170 times 10-9 m2s-1 respectivelyS8S9
Figure S2 shows the radial distribution functions (RDFs) between polyaromatic
cores of C5PeC11 molecules in different simulation systems It can be seen that after
S4
70 ns the peaks for different time windows overlapped with each other suggesting
the attainment of dynamic equilibrium after 80 ns In addition it can be seen from
Figure S3 that that the values of exhibited an overall decreasing trend at the
beginning corresponding to the aggregation between model compounds in each set of
the simulations These curves reached their final plateau values after a certain time
The plateau values reflected the system reach equilibrium configuration Whatrsquos more
it can be seen from Figure S4 and Figure S5 that the temperature and potential energy
at the end of the MD simulation fluctuated near the equilibrated state These
phenomena cooperated with each other and proved that the simulation cell became
equilibrated before analysis in our research
S5
Figure S2 RDF between polyaromatic cores of C5PeC11 as a function of time in (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S3
Table S2 Charges for functional groups of the substances
Functional groups ChargesS1-S6
-(C=O)-OH(from left to right) 0330 -0450 -0288 0408
N and aliphatic carbon connected with N -0200 0200
Ketone carbon and oxygen (C=O) 0450 -0450
Aromatic carbon and hydrogen (C-H) -0140 0140
Aliphatic carbon 0
-C-SO2OH (from left to right) 0160 1043 -0535 -0543 0410
Table S3 Comparison of simulated and experimental properties for toluene and
n-heptane
MoleculeSimulated
density (kgm3)
Experimental density
(kgm3)S7
Simulated RMSD
(times10-9m2s-1)
Experimental RMSD
(times10-9m2s-1) S8S9
Toluene 86560 plusmn01 867 188 plusmn 002 170
n-heptane 68635 plusmn 21 684 342 plusmn 005 310
The average value of the density obtained for the simulated bulk n-heptane and
toluene was 68635 plusmn 21 kgm3 and 86560 plusmn01 kgm3 respectively These values
agreed fairly well with the published experimental results of 684 kgm3 and 867 kgm3
respectivelyS7 Furthermore the simulation predicted the bulk self-diffusivity of these
molecules as (342 plusmn 005) times 10-9 m2s-1 and (188 plusmn 002) times 10-9 m2s-1 respectively
These calculated results were comparable with the reported literature values of 310
times10-9 m2s-1 and 170 times 10-9 m2s-1 respectivelyS8S9
Figure S2 shows the radial distribution functions (RDFs) between polyaromatic
cores of C5PeC11 molecules in different simulation systems It can be seen that after
S4
70 ns the peaks for different time windows overlapped with each other suggesting
the attainment of dynamic equilibrium after 80 ns In addition it can be seen from
Figure S3 that that the values of exhibited an overall decreasing trend at the
beginning corresponding to the aggregation between model compounds in each set of
the simulations These curves reached their final plateau values after a certain time
The plateau values reflected the system reach equilibrium configuration Whatrsquos more
it can be seen from Figure S4 and Figure S5 that the temperature and potential energy
at the end of the MD simulation fluctuated near the equilibrated state These
phenomena cooperated with each other and proved that the simulation cell became
equilibrated before analysis in our research
S5
Figure S2 RDF between polyaromatic cores of C5PeC11 as a function of time in (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S4
70 ns the peaks for different time windows overlapped with each other suggesting
the attainment of dynamic equilibrium after 80 ns In addition it can be seen from
Figure S3 that that the values of exhibited an overall decreasing trend at the
beginning corresponding to the aggregation between model compounds in each set of
the simulations These curves reached their final plateau values after a certain time
The plateau values reflected the system reach equilibrium configuration Whatrsquos more
it can be seen from Figure S4 and Figure S5 that the temperature and potential energy
at the end of the MD simulation fluctuated near the equilibrated state These
phenomena cooperated with each other and proved that the simulation cell became
equilibrated before analysis in our research
S5
Figure S2 RDF between polyaromatic cores of C5PeC11 as a function of time in (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S5
Figure S2 RDF between polyaromatic cores of C5PeC11 as a function of time in (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S6
Figure S3 Time evolution of during MD simulations for C5PeC11_24
DBSA_48_C5PeC11_24 DBSA_120_C5PeC11_24 C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S7
Figure S4 Time evolution of temperature during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S8
Figure S5 Time evolution of potential during MD simulations for (a) C5PeC11_24 (b) DBSA_48_C5PeC11_24 (c) DBSA_120_C5PeC11_24 (d) C5PeC11_24_80ns+120DBSA_80ns and (e) C5PeC11_24_20ns+120DBSA_60ns systems
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S9
Figure S6 Functional groups used in the discussion
Figure S7 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_48_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
Figure S8 Snapshots of C5PeC11 molecules and DBSA molecules taken at different time for DBSA_120_C5PeC11_24 system C5PeC11 molecules were marked in black DBSA molecules were marked in green and solvent molecules were removed for clarity
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S10
Figure S9 Time evolution of RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system
Figure S10 RDFs between C5PeC11 molecules and DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns and C5PeC11_24_20ns+120DBSA_60ns systems averaged over the last 5 ns of MD simulations
Figure S11 RDFs between C5PeC11 molecules and polar group or tail group of DBSA molecules for C5PeC11_24_80ns+120DBSA_80ns system averaged over the last 5 ns of MD simulations
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913
S11
References
(S1) Jian C Tang T Bhattacharjee S Probing the Effect of Side-Chain Length on the Aggregation of a Model Asphaltene Using Molecular Dynamics Simulations Energy Fuels 2013 27 (4) 2057-2067
(S2) Jian C Tang T One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations The Journal of Physical Chemistry B 2014 118 (44) 12772-12780
(S3) Jian C Tang T Bhattacharjee S Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Energy Fuels 2014 28 (6) 3604-3613
(S4) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Probing StructurendashNanoaggregation Relations of Polyaromatic Surfactants A Molecular Dynamics Simulation and Dynamic Light Scattering Study The Journal of Physical Chemistry B 2012 116 (20) 5907-5918
(S5) Teklebrhan R B Ge L Bhattacharjee S Xu Z Sjoumlblom J Initial Partition and Aggregation of Uncharged Polyaromatic Molecules at the OilndashWater Interface A Molecular Dynamics Simulation Study The Journal of Physical Chemistry B 2014 118 (4) 1040-1051
(S6) Teklebrhan R B Jian C Choi P Xu Z Sjoblom J Role of Naphthenic Acids in Controlling Self-Aggregation of a Polyaromatic Compound in Toluene The Journal of Physical Chemistry B 2016 120 (14) 3516-3526
(S7) Riddick J A Bunger W B Sakano T K Organic Solvents Physical Properties and Methods of Purification John Wiley amp Sons New York 1986
(S8) Kondratyuk P Wang Y Liu J Johnson J K Yates J T Inter- and Intratube Self-Diffusion in n-Heptane Adsorbed on Carbon Nanotubes Journal of Physical Chemistry C 2007 111 (12) 4578-4584
(S9) Antalek B Williams A J Texter J Self-diffusion near the percolation threshold in reverse microemulsions Physical Review E 1996 54 (6) R5913