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M. Ramdin, S. H. Jamali, T. M. Becker & T. J. H. Vlugt. (2018) Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures. Molecular Simulation 44:5, pages 377-383.
Read now
Read now
A. Khosravi, A. Golchoobi, H. Modarress & A. Ahmadzadeh. (2013) The effects of partial charges and water models on water adsorption in nanostructured zeolites, application of PN-TrAz potential in parallel GCMC. Molecular Simulation 39:6, pages 495-504.
Read now
Read now
Thorsten Merker, Jadran Vrabec & Hans Hasse. (2012) Engineering Molecular Models: Efficient Parameterization Procedure and Cyclohexanol as Case Study. Soft Materials 10:1-3, pages 3-25.
Read now
Read now
Carlos Nieto-Draghi, Anthony Bocahut, Benoît Creton, Pascal Have, Aziz Ghoufi, Aurélie Wender, Anne Boutin, Bernard Rousseau & Laurent Normand. (2008) Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline. Molecular Simulation 34:2, pages 211-230.
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Articles from other publishers (29)
Xiaoyu Zhang, Yingjie Liu, Tianbai Zhou, Yongbo Cai & Bin Zhang. (2023) Molecular Simulation Study on the Effect of Co-Associated Minerals on Methane Adsorption and Mechanical Properties of Coal. Applied Sciences 13:24, pages 12975.
Crossref
Crossref
Alexsandro Kirch, Naiyer Razmara, Vladivostok Franz Suxo Mamani, Julio Romano Meneghini & Caetano Rodrigues Miranda. (2020) Multiscale Molecular Modeling Applied to the Upstream Oil & Gas Industry Challenges. Polytechnica 3:1-2, pages 54-65.
Crossref
Crossref
Konstantinos D. Papavasileiou, Loukas D. Peristeras, Andreas Bick & Ioannis G. Economou. (2019)
Molecular Dynamics Simulation of Pure
n
-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields
. The Journal of Physical Chemistry B 123:29, pages 6229-6243.
Crossref
Crossref
Ilias K. Nikolaidis, Ali Poursaeidesfahani, Zsolt Csaszar, Mahinder Ramdin, Thijs J. H. Vlugt, Ioannis G. Economou & Othonas A. Moultos. (2019) Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state. AIChE Journal 65:2, pages 792-803.
Crossref
Crossref
Yang Ning, Bikai Jin, Yu Liang & Guan Qin. 2019. Petrophysical Characterization and Fluids Transport in Unconventional Reservoirs. Petrophysical Characterization and Fluids Transport in Unconventional Reservoirs
217
246
.
Nimir O. Elbashir, Mahmoud M. El-Halwagi, Ioannis G. Economou & Kenneth R. HallKonstantinos D. Papavasileiou, Manolis Vasileiadis, Vasileios K. Michalis, Loukas D. Peristeras & Ioannis G. Economou. 2018. Natural Gas Processing from Midstream to Downstream. Natural Gas Processing from Midstream to Downstream
463
497
.
Brian H. Morrow, Sabina Maskey, Micah Z. Gustafson, Dianne J. Luning Prak & Judith A. Harrison. (2018)
Impact of Molecular Structure on Properties of
n
-Hexadecane and Alkylbenzene Binary Mixtures
. The Journal of Physical Chemistry B 122:25, pages 6595-6603.
Crossref
Crossref
Benoit Creton. (2017) Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment. Molecular Informatics 36:10, pages 1700028.
Crossref
Crossref
William R. Smith, Jan Jirsák, Ivo Nezbeda & Weikai Qi. (2017) Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities. The Journal of Chemical Physics 147:3.
Crossref
Crossref
Niki Vergadou, Eleni Androulaki & Ioannis G. Economou. 2017.
Process Systems and Materials for CO
2
Capture
.
Process Systems and Materials for CO
2
Capture
79
111
.
C.G. Pereira, N. Ferrando, R. Lugo, P. Mougin & J.C. de Hemptinne. (2016) Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models. The Journal of Supercritical Fluids 118, pages 64-78.
Crossref
Crossref
Ahmad Kadoura, Adil Siripatana, Shuyu Sun, Omar Knio & Ibrahim Hoteit. (2016) Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation. The Journal of Chemical Physics 144:21, pages 214301.
Crossref
Crossref
Olga Lobanova, Andrés Mejía, George Jackson & Erich A. Müller. (2016) SAFT- γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n -alkanes. The Journal of Chemical Thermodynamics 93, pages 320-336.
Crossref
Crossref
Ahmed Saad, Ahmad Kadoura & Shuyu Sun. (2016) Multi-scale Coupling between Monte Carlo Molecular Simulation and Darcy-Scale Flow in Porous Media. Procedia Computer Science 80, pages 1354-1363.
Crossref
Crossref
Nicolas Ferrando, Ibrahim Gedik, Véronique Lachet, Laurent Pigeon & Rafael Lugo. (2013) Prediction of Phase Equilibrium and Hydration Free Energy of Carboxylic Acids by Monte Carlo Simulations. The Journal of Physical Chemistry B 117:23, pages 7123-7132.
Crossref
Crossref
Nicolas Ferrando, Véronique Lachet & Anne Boutin. (2012) Transferable Force Field for Carboxylate Esters: Application to Fatty Acid Methylic Ester Phase Equilibria Prediction. The Journal of Physical Chemistry B 116:10, pages 3239-3248.
Crossref
Crossref
Peyman Memari, Véronique Lachet, Marie-Hélène Klopffer, Bruno Flaconnèche & Bernard Rousseau. (2012) Gas mixture solubilities in polyethylene below its melting temperature: Experimental and molecular simulation studies. Journal of Membrane Science 390-391, pages 194-200.
Crossref
Crossref
Hedi Amrouche, Benoit Creton, Flor Siperstein & Carlos Nieto-Draghi. (2012) Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks. RSC Advances 2:14, pages 6028.
Crossref
Crossref
Hedi Amrouche, Sonia Aguado, Javier Pérez-Pellitero, Céline Chizallet, Flor Siperstein, David Farrusseng, Nicolas Bats & Carlos Nieto-Draghi. (2011)
Experimental and Computational Study of Functionality Impact on Sodalite–Zeolitic Imidazolate Frameworks for CO
2
Separation
. The Journal of Physical Chemistry C 115:33, pages 16425-16432.
Crossref
Crossref
Jianxing Dai, Ling Wang, Yingxin Sun, Lin Wang & Huai Sun. (2011) Prediction of thermodynamic, transport and vapor–liquid equilibrium properties of binary mixtures of ethylene glycol and water. Fluid Phase Equilibria 301:2, pages 137-144.
Crossref
Crossref
Peyman Memari, Véronique Lachet & Bernard Rousseau. (2010) Molecular simulations of the solubility of gases in polyethylene below its melting temperature. Polymer 51:21, pages 4978-4984.
Crossref
Crossref
Jean-Claude Charpentier. (2010) Among the trends for a modern chemical engineering, the third paradigm: The time and length multiscale approach as an efficient tool for process intensification and product design and engineering. Chemical Engineering Research and Design 88:3, pages 248-254.
Crossref
Crossref
Javier Pérez‐Pellitero, Hedi Amrouche, Flor R. Siperstein, Gerhard Pirngruber, Carlos Nieto‐Draghi, Gérald Chaplais, Angélique Simon‐Masseron, Delphine Bazer‐Bachi, David Peralta & Nicolas Bats. (2010)
Adsorption of CO
2
, CH
4
, and N
2
on Zeolitic Imidazolate Frameworks: Experiments and Simulations
. Chemistry – A European Journal 16:5, pages 1560-1571.
Crossref
Crossref
Damien A. Bernard-Brunel & Jeffrey J. Potoff. (2009) Effect of torsional potential on the predicted phase behavior of n-alkanes. Fluid Phase Equilibria 279:2, pages 100-104.
Crossref
Crossref
Jean-Claude Charpentier. (2009) Perspective on multiscale methodology for product design and engineering. Computers & Chemical Engineering 33:5, pages 936-946.
Crossref
Crossref
Bernhard Eckl, Jadran Vrabec & Hans Hasse. (2008) Set of Molecular Models Based on Quantum Mechanical Ab Initio Calculations and Thermodynamic Data. The Journal of Physical Chemistry B 112:40, pages 12710-12721.
Crossref
Crossref
M. Carolina dos Ramos, Kimberly D. Goff, Honggang Zhao & Clare McCabe. (2008)
Modeling the Phase Behavior of H
2
S +
n
-Alkane Binary Mixtures Using the SAFT-VR+D Approach
. The Journal of Physical Chemistry B 112:31, pages 9417-9427.
Crossref
Crossref
Lydia Zarkova, Uwe Hohm & Milena Damyanova. (2008)
Viscosity, Second
pVT
Virial Coefficient, and Diffusion of Binary Mixtures of Small Alkanes CH
4
, C
2
H
6
, C
3
H
8
,
n
-C
4
H
10
,
i
-C
4
H
10
,
n
-C
5
H
12
,
i
-C
5
H
12
, and C(CH
3
)
4
Predicted by Means of an Isotropic Temperature-Dependent Potential
. Journal of Chemical & Engineering Data 53:6, pages 1231-1240.
Crossref
Crossref
Stewart K. Reed & Robin E. Westacott. (2008) The interface between water and a hydrophobic gas. Physical Chemistry Chemical Physics 10:31, pages 4614.
Crossref
Crossref