This special issue of the Journal of Chemical & Engineering Data (JCED) contains manuscripts from the seventh International Conference on Foundations of Molecular Modeling and Simulation. FOMMS showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation, and to foster interactions among chemical engineers, chemists, physicists, and materials scientists from academia, government laboratories, and industry.
The JCED tagline reads “thermophysical properties and phase equilibria from experiment & computation.” Authors and readers should note the “& computation.” JCED aims to showcase molecular modeling and simulation as complementary techniques that are a source of reliable and accurate physical property and phase equilibrium data.
The eight contributions published in this JCED Special Issue illustrate the breadth of molecular modeling and simulations (MMS) applied to the prediction of data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials. The contributions target materials ranging from helium-4 to complex solvents, and also describe novel MMS methods (force fields, algorithms, and data processing) that underpin the data prediction. The theme of FOMMS 2018 was “Innovations for Complex Systems.” This premier international meeting was held at Lake Lawn Resort in Wisconsin in July 2018.
Read more in our editorial that highlights articles in this Special Issue from Journal of Chemical & Engineering Data.
Fick Diffusion Coefficients of the Gaseous CH4–CO2 System from Molecular Dynamics Simulations Using TraPPE Force Fields at 101.325, 506.625, 1013.25, 2533.12, and 5066.25 kPa
J. Chem. Eng. Data, 2019, 64, 9, 3672-3681
Molecular Simulations of CO2 and H2 Solubility, CO2 Diffusivity, and Solvent Viscosity at 298 K for 27 Commercially Available Physical Solvents
J. Chem. Eng. Data20196493682-3692
Method To Implement Interaction Surfaces with Virtual Companion Particles for Molecular Dynamics Simulations
J. Chem. Eng. Data, 2019, 64, 9, 3693-3700
Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria
J. Chem. Eng. Data, 2019, 64, 9, 3701-3717
Extension of TEAM Force-Field Database to Ionic Liquids
J. Chem. Eng. Data, 2019, 64, 9, 3718-3730
Transport Properties of Water–Triethylamine Fluid Mixtures Calculated Using Molecular Dynamics
J. Chem. Eng. Data, 2019, 64, 9, 3731-3741
Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models
J. Chem. Eng. Data, 2019, 64, 9, 3742-3754
Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems
J. Chem. Eng. Data, 2019, 64, 9, 3755-3771