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Journal Articles

Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

Featured
Anoop Kishore Vatti, Srikanth Divi, Poulumi Dey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 090901 (2024)
https://doi.org/10.1063/5.0190779
Published: March 2024
View article titled, Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations
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Journal Articles

Mesoscale computer modeling of asphaltene aggregation in liquid paraffin

Andrey A. Gurtovenko, Victor M. Nazarychev, Artem D. Glova, Sergey V. Larin, Sergey V. Lyulin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234902 (2023)
https://doi.org/10.1063/5.0153741
Published: June 2023
View article titled, Mesoscale computer modeling of asphaltene aggregation in liquid paraffin
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Includes: Supplementary data
Journal Articles

Impact of conjugated polymer addition on the properties of paraffin–asphaltene blends for heat storage applications: Insight from computer modeling and experiment

S. V. Larin, V. V. Makarova, S. N. Gorbacheva, M. R. Yakubov, S. V. Antonov, N. I. Borzdun, A. D. Glova, V. M. Nazarychev, A. A. Gurtovenko, S. V. Lyulin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194702 (2022)
https://doi.org/10.1063/5.0122116
Published: November 2022
View article titled, Impact of conjugated polymer addition on the properties of paraffin–asphaltene blends for heat storage applications: Insight from computer modeling and experiment
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Includes: Supplementary data
Journal Articles

Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure

Henglo Zhao, Guillaume Maurin, Aziz Ghoufi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084702 (2021)
https://doi.org/10.1063/5.0040469
Published: February 2021
View article titled, Tuning the hexane isomer separation performances of Zeolitic Imidazole Framework-8 using mechanical pressure
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Includes: Supplementary data
Journal Articles

n-decane diffusion in carbon nanotubes with vibration

Zhongliang Chen, Xiaohu Dong, Zhangxin Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074505 (2021)
https://doi.org/10.1063/5.0038869
Published: February 2021
View article titled, <em>n</em>-decane diffusion in carbon nanotubes with vibration
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Journal Articles

Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials

C. R. Wand, T. S. Totton, D. Frenkel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 014105 (2018)
https://doi.org/10.1063/1.5036963
Published: July 2018
View article titled, Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials
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Includes: Supplementary data
Journal Articles

Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations

Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 072307 (2018)
https://doi.org/10.1063/1.5023810
Published: May 2018
View article titled, Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations
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Journal Articles

Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons

P. M. Singer, D. Asthagiri, Z. Chen, A. Valiya Parambathu, G. J. Hirasaki, W. G. Chapman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164507 (2018)
https://doi.org/10.1063/1.5023240
Published: April 2018
View article titled, Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons
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Includes: Supplementary data
Journal Articles

Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system

Desislava Dimova, Stoyan Pisov, Nikolay Panchev, Miroslava Nedyalkova, Sergio Madurga, Ana Proykova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 194703 (2017)
https://doi.org/10.1063/1.4983163
Published: May 2017
View article titled, Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system
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Journal Articles

A phenomenological continuum model for force-driven nano-channel liquid flows

Jafar Ghorbanian, Alper T. Celebi, Ali Beskok
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 184109 (2016)
https://doi.org/10.1063/1.4967294
Published: November 2016
View article titled, A phenomenological continuum model for force-driven nano-channel liquid flows
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Journal Articles

Thermodiffusion of polycyclic aromatic hydrocarbons in binary mixtures

Sara M. Hashmi, Sid Senthilnathan, Abbas Firoozabadi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 184503 (2016)
https://doi.org/10.1063/1.4966191
Published: November 2016
View article titled, Thermodiffusion of polycyclic aromatic hydrocarbons in binary mixtures
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Journal Articles

A spherical cavity model for quadrupolar dielectrics

Iglika M. Dimitrova, Radomir I. Slavchov, Tzanko Ivanov, Sebastian Mosbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 114502 (2016)
https://doi.org/10.1063/1.4943196
Published: March 2016
View article titled, A spherical cavity model for quadrupolar dielectrics
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Includes: Supplementary data
Journal Articles

Excitation of vibrational quanta in furfural by intermediate-energy electrons

D. B. Jones, R. F. C. Neves, M. C. A. Lopes, R. F. da Costa, M. T. do N. Varella, M. H. F. Bettega, M. A. P. Lima, G. García, F. Blanco, M. J. Brunger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 224304 (2015)
https://doi.org/10.1063/1.4936631
Published: December 2015
View article titled, Excitation of vibrational quanta in furfural by intermediate-energy electrons
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Journal Articles

Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study

Claire A. Lemarchand, Nicholas P. Bailey, Billy D. Todd, Peter J. Daivis, Jesper S. Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 244501 (2015)
https://doi.org/10.1063/1.4922831
Published: June 2015
View article titled, Non-Newtonian behavior and molecular structure of Cooee bitumen under shear flow: A non-equilibrium molecular dynamics study
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Journal Articles

Probing structural features of self-assembled violanthrone-79 using two dimensional infrared spectroscopy

Jenée D. Cyran, Amber T. Krummel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 212435 (2015)
https://doi.org/10.1063/1.4919637
Published: May 2015
View article titled, Probing structural features of self-assembled violanthrone-79 using two dimensional infrared spectroscopy
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Includes: Supplementary data
Journal Articles

Two-phase flow in a chemically active porous medium

Alexandre Darmon, Michael Benzaquen, Thomas Salez, Olivier Dauchot
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 244704 (2014)
https://doi.org/10.1063/1.4903994
Published: December 2014
View article titled, Two-phase flow in a chemically active porous medium
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Journal Articles

Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media

J. Mitchell, T. C. Chandrasekera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 224201 (2014)
https://doi.org/10.1063/1.4903311
Published: December 2014
View article titled, Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media
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Journal Articles

Cooee bitumen. II. Stability of linear asphaltene nanoaggregates

Claire A. Lemarchand, Thomas B. Schrøder, Jeppe C. Dyre, Jesper S. Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 144308 (2014)
https://doi.org/10.1063/1.4897206
Published: October 2014
View article titled, Cooee bitumen. II. Stability of linear asphaltene nanoaggregates
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Journal Articles

Frequency analysis of stress relaxation dynamics in model asphalts

Mohammad Masoori, Michael L. Greenfield
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 124504 (2014)
https://doi.org/10.1063/1.4895972
Published: September 2014
View article titled, Frequency analysis of stress relaxation dynamics in model asphalts
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Journal Articles

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

Derek D. Li, Michael L. Greenfield
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 034507 (2014)
https://doi.org/10.1063/1.4848736
Published: January 2014
View article titled, Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules
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Includes: Supplementary data