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Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions

Philippe Ungerer, Carlos Nieto-Draghi, Bernard Rousseau, Göktug Ahunbay, Véronique Lachet
2007 Journal of Molecular Liquids  
Monte Carlo simulation (MC), which relies on statistical methods, is particularly adapted to phase equilibria or physisorption.  ...  Fluid phase equilibria are discussed in a third part.  ...  Monte Carlo simulation (MC), which relies on statistical methods, is particularly adapted to phase equilibria or physisorption.  ... 
doi:10.1016/j.molliq.2006.12.019 fatcat:22kbud2ru5brfncjy4kucsd5au

The sixth industrial fluid properties simulation challenge

Fiona H. Case, Anne Chaka, Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Eric A. Stahlberg
2011 Fluid Phase Equilibria  
The contestants were challenged to predict mutual solubility in liquid-liquid equilibria (LLE) for the PROGLYDE DMM   ...  Acknowledgments We would like to thank the Computational Molecular Science and Engineering Forum (CoMSEF) of the American Institute of Chemical Engineers and the Physical Division of the American Chemical  ...  We would like to recognize the contribution from The Dow Chemical Company in establishing the benchmark data, and the anonymous committee of academic modeling experts who served as external judges for  ... 
doi:10.1016/j.fluid.2011.07.016 fatcat:ppmynok63bf3zhxzxcttkfctvm

Combining Dissipative Particle Dynamics and Monte Carlo Techniques

S.M. Willemsen, T.J.H. Vlugt, H.C.J. Hoefsloot, B. Smit
1998 Journal of Computational Physics  
We illustrate these advantages by computing a phase diagram of two liquids that de-mix, and the calculation of the chemical potential of a polymer in solution.  ...  Dissipative particle dynamics (DPD) has been introduced as a method for simulating complex fluids at hydrodynamic time scales.  ...  Part of the computer resources were generously provided by SARA (Stichting Academisch Rekencentrum Amsterdam).  ... 
doi:10.1006/jcph.1998.6099 fatcat:phxfghdbvbhdpc7v4cacmtjseq

Page 584 of International Chemical Engineering Vol. 25, Issue 4 [page]

1985 International Chemical Engineering  
of matter and thermo- an dynamics (continuum theory) Molecular processes as a basis for macroscopic models and analogies Methods of investigation, techniques of measure- ment, and the develop- ment of  ...  Chemical equilibria: Prediction of favorable temperature and pressure domains. Concept of maximum yield. INTERNATIONAL CHEMICAL ENGINEERING  ... 

Brick-CFCMC: open source software for Monte Carlo simulations of phase and reaction equilibria using the Continuous Fractional Component method

Remco Hens, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Noura Dawass, Máté Erdős, Ali Poursaeidesfahani, Hirad Salehi, Alper Celebi, Mahinder Ramdin, Othonas A. Moultos, David Dubbeldam, Thijs J. H. Vlugt
2020 Journal of Chemical Information and Modeling  
With the CFC method one can obtain phase equilibria and properties such as chemical potentials and partial molar enthalpies/volumes directly from a single simulation.  ...  This enables simulations of phase equilibria in a system where also a chemical reaction takes place.  ...  ■ INTRODUCTION Knowledge of phase and reaction equilibria is essential for the design and operation of chemical processes. 1−4 In the past decades, molecular simulation has become an important tool for  ... 
doi:10.1021/acs.jcim.0c00334 pmid:32275829 pmcid:PMC7312392 fatcat:euh3oyzufvcnribi75ebftu2l4

Current advances in Monte Carlo methods

Athanassios Z. Panagiotopoulos
1996 Fluid Phase Equilibria  
The need for accurate description of phase equilibria for multicomponent fluid mixtures encountered in chemical processes has been the main driving force for the development of chemical engineering thermodynamics  ...  INTRODUCTION This paper provides a brief introduction to Monte Carlo simulation methods applied to calculations of phase equilibria in fluids and mixtures.  ... 
doi:10.1016/0378-3812(95)02894-3 fatcat:3immetktmnb7zkx2axfv2bz7qq

Page 21 of Technical Book Review Index Vol. 37, Issue 1 [page]

1971 Technical Book Review Index  
The first chapter presents the foundations of chemical equilibrium computation, including thermodynamics, phase rule, nonideal gases, and sources of thermo- dynamic data.  ...  The next two chapters deal with specific methods of computation based on optimization tech- niques and on the solution of nonlinear equations.  ... 

Molecular simulation of fluid phase equilibria

Keith E. Gubbins
1993 Pure and Applied Chemistry  
Recent advances in direct and indirect methods of molecular simulation for studying fluid phase equilibria are reviewed.  ...  The emphasis is on phase equilibria for fluids of nonspherical molecules, including ionic fluids, aqueous mixtures, hydrocarbons and chain molecules.  ...  Suter for sending papers prior to publication. I am grateful to the Gas Research Institute and the National Science Foundation for support of this work.  ... 
doi:10.1351/pac199365050935 fatcat:c343qw66anca3hnzsy2ceerq6m

Progress and Outlook in Monte Carlo Simulations

Doros N. Theodorou
2010 Industrial & Engineering Chemistry Research  
Acknowledgment Support from the Senate Committee on Basic Research of the National Technical University of Athens, in the form of a PEVE 2006 "Karathéodory" program, is gratefully acknowledged.  ...  ) method has developed into a powerful set of computational techniques for understanding and predicting the equilibrium and dynamical properties of physical, chemical, materials, and biological systems  ...  Section 3 reviews new ensembles that have been introduced for the prediction of properties, as well as phase and chemical equilibria.  ... 
doi:10.1021/ie9019006 fatcat:7qi6gcnos5drrg7h5p3rocek5i

Molecular simulation of the phase behavior of fluids and fluid mixtures using the synthetic method

Richard J. Sadus
2012 Journal of Chemical Physics  
A new molecular simulation procedure is reported for determining the phase behavior of fluids and fluid mixtures, which closely follows the experimental synthetic method.  ...  Microcanonical molecular dynamics simulations are reported for the phase behavior of both the pure Lennard-Jones fluid and a Lennard-Jones mixture.  ...  ACKNOWLEDGMENTS We thank the National Computing Infrastructure (Australia) for an allocation of computing time at the National Facility.  ... 
doi:10.1063/1.4739853 pmid:22894364 fatcat:e5bq2gia6bgi5pfaptzmyyqj4i

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

C. Heath Turner, John K. Brennan, Martin Lísal, William R. Smith, J. Karl Johnson, Keith E. Gubbins
2008 Molecular Simulation  
Extensions of the original method include its combination with algorithms for systems involving phase equilibria, constant-enthalpy and constant-internal energy adiabatic conditions, a method to include  ...  reaction kinetics, a method to study the dynamics of reacting systems, and a mesoscale method to simulate long-chain molecule phase separation.  ...  Traditional methods for computing reaction and phase equilibria rely upon macroscopic-level thermodynamic descriptions, such as equations of state.  ... 
doi:10.1080/08927020801986564 fatcat:y3szdd67vrfkjftkuf42bco3mi

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

A. Fuchs, A. Boutin, B. Rousseau
1998 Revue de l Institut Français du Pétrole  
Nous montrons, d'une part, comment la mŽthode de Monte-Carlo dans l'ensemble de Gibbs permet de prŽdire le comportement de phase de fluides rŽels dans des conditions telles que l'acquisition de donnŽes  ...  We thank the Institut du développement et des ressources en informatique scientifique (IDRIS) for generous allocations of Cray C98 and T3E computer time.  ...  Part of this work was done in collaboration with the Institut français du pétrole. Philippe Ungerer for their support and for fruitful discussions.  ... 
doi:10.2516/ogst:1998028 fatcat:qcgnl2tuofdt3hjb3vpjwyrfli

Page 557 of American Institute of Chemical Engineers. AIChE Journal Vol. 5, Issue 4 [page]

1959 American Institute of Chemical Engineers. AIChE Journal  
Fluid Dynamics and Heat Transfer Ion Exchange Resins Management for Engineers .......  ...  Continuous stirred-tank reactors, con- trol system design by root-locus method dynamics of heat removal from .. Contraction and expansion of an air- water mixture in vertical flow ..  ... 

Fast Method for Computing Chemical Potentials and Liquid–Liquid Phase Equilibria of Macromolecular Solutions

Sanbo Qin, Huan-Xiang Zhou
2016 Journal of Physical Chemistry B  
Chemical potential is a fundamental property for determining thermodynamic equilibria involving exchanges of molecules, such as between two phases of molecular systems.  ...  When benchmarked on Lennard-Jones fluids, our method produces an accurate phase diagram at 18% of the computational cost of the current best method.  ...  Computation reported in this work used resources at the Florida State University Research Computing Center and the Extreme Science and Engineering Discovery Environment (XSEDE), 54 which is supported by  ... 
doi:10.1021/acs.jpcb.6b01607 pmid:27327881 pmcid:PMC5011432 fatcat:6xnbfyt2wrhzhmepg2zgbqcxgm

Computation of metastable phases in tungsten-carbon system

Marios D. Demetriou, Nasr M. Ghoniem, Adrienne S. Lavine
2002 Journal of phase equilibria (Print)  
Metastable phase equilibria in the W-C system are presented in the vicinity of the metastable reactions involving W 2 C, WC 1-x , and WC.  ...  Metastable phase boundaries were obtained by reproducing the stable boundaries using optimized Gibbs energy formulations and extrapolating them into regions of metastability.  ...  Principles of phase equilibria dictate that for a phase α in a binary system with components W and C having molar Gibbs energy α m G , the W and C partial Gibbs energies (chemical potentials) at temperature  ... 
doi:10.1361/105497102770331550 fatcat:ufpben5y4fayff2g7ml5bhq37i
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