skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structural and dynamical properties predicted by reactive force fields simulations for four common pure fluids at liquid and gaseous non-reactive conditions

Journal Article · · Molecular Simulation
 [1];  [1];  [2]
  1. Department of Chemical Engineering, University College London, London, UK
  2. School of Earth Sciences, Ohio State University, Columbus, OH, USA

Not provided.

Research Organization:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0006878
OSTI ID:
1540339
Journal Information:
Molecular Simulation, Vol. 44, Issue 10; ISSN 0892-7022
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English

References (68)

Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes March 1998
Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes journal May 1999
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes journal August 2000
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols journal April 2001
Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene journal December 2005
The ReaxFF reactive force-field: development, applications and future directions journal March 2016
Development, applications and challenges of ReaxFF reactive force field in molecular simulations journal November 2015
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal February 2008
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes journal January 2005
Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method journal October 2012
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr 2 O 3 Catalyst journal November 2015
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes journal March 2006
Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF journal December 2011
Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation journal August 2017
Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations journal December 2014
Transport properties of carbon dioxide and methane from molecular dynamics simulations journal October 2014
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study journal May 2014
Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion journal June 2014
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques journal April 2012
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal January 1996
Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model journal August 1995
An optimized molecular potential for carbon dioxide journal June 2005
Comparison of simple potential functions for simulating liquid water journal July 1983
The missing term in effective pair potentials journal November 1987
A novel approach for designing simple point charge models for liquid water with three interaction sites: Novel Simple Point Charge Models for Liquid Water journal May 2003
A potential model for the study of ices and amorphous water: TIP4P/Ice journal June 2005
A general purpose model for the condensed phases of water: TIP4P/2005 journal December 2005
Can simple models describe the phase diagram of water? journal October 2005
What ice can teach us about water interactions: a critical comparison of the performance of different water models journal January 2009
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa journal August 2000
Simulation of supercritical water and of supercritical aqueous solutions journal April 1991
Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions journal November 1996
Monte Carlo simulations of nitrogen and hydrogen physisorption at high pressures and room temperature. Comparison with experiments journal February 1999
Molecular Simulation of Adsorption and Diffusion of Hydrogen in Metal−Organic Frameworks journal June 2005
Effects of Surface Area, Free Volume, and Heat of Adsorption on Hydrogen Uptake in Metal−Organic Frameworks journal April 2006
Virial coefficients of hydrogen and deuterium at temperatures between −175°C and +150°C. Conclusions from the second virial coefficient with regards to the intermolecular potential journal June 1960
On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics journal July 2012
A smooth particle mesh Ewald method journal November 1995
Thermophysical Properties of Methane journal April 1989
Critical parameters of {xCO2+ (1 −x)CHF3} forx= (1.0000, 0.7496, 0.5013, and 0.2522) journal October 1996
Sixteen Thousand Evaluated Experimental Thermodynamic Property Data for Water and Steam journal September 1991
On the pair potential in dense fluid methane journal May 1999
High-pressure neutron diffraction on fluid methane journal April 1996
Molecular dynamics simulation of dense fluid methane journal March 1979
Nonbonded Potential Parameters Derived from Crystalline Hydrocarbons journal December 1967
Neutron diffraction study of liquid carbon dioxide at two thermodynamic states journal May 1984
Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO 2 : Computational Investigations in the Gas Phase and in Solution journal February 2012
The Physics of Liquid Para-Hydrogen journal December 2006
Static structure factor of liquid parahydrogen journal January 2004
Mayer Sampling: Calculation of Cluster Integrals using Free-Energy Perturbation Methods journal June 2004
Molecular-based virial coefficients of CO 2 -H 2 O mixtures journal August 2015
Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models journal February 2017
Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations journal April 1993
Thermodynamic functions as correlation-function integrals journal March 2013
Second Osmotic Virial Coefficient from the Two-Component van der Waals Equation of State journal July 2012
Deriving Second Osmotic Virial Coefficients from Equations of State and from Experiment journal October 2015
The interaction second virial coefficients for seven binary systems containing carbon dioxide,methane,ethylene,ethane and propylene at 25.DEG.C. journal January 1981
The second virial coefficient of carbon dioxide journal December 1967
Correlation for the Second Virial Coefficient of Water journal March 2004
Second and third virial coefficients for hydrogen
  • Goodwin, R. D.; Diller, D. E.; Roder, H. M.
  • Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 68A, Issue 1 https://doi.org/10.6028/jres.068A.011
journal January 1964
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions journal October 2004
Self-diffusion in normal and heavy water in the range 1-45.deg. journal March 1973
Self‐diffusion in the compressed fluid lower alkanes: Methane, ethane, and propane journal April 1991
The Temperature Dependence of the Self-Diffusion Coefficients of Argon, Neon, Nitrogen, Oxygen, Carbon Dioxide, and Methane journal December 1950
Self-diffusion in fluid carbon dioxide at high pressures journal September 1998
Diffusion Coefficients of T 2 −H 2 and T 2 −D 2 : The Nonequivalence of the H 2 and D 2 Cross Sections journal May 1965