JCED: Fostering Molecular Modeling and Simulation as a Source of Physical Property and Phase Equilibrium Data - ACS Axial | ACS Publications

JCED: Fostering Molecular Modeling and Simulation as a Source of Physical Property and Phase Equilibrium Data

The Journal of Chemical & Engineering Data (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.

David A. Kofke (University at Buffalo) and J. Ilja Siepmann (University of Minnesota), JCED Associate Editors, are active and practicing researchers with the technical expertise to manage the community’s computational modeling and simulation submissions. In a previous Editorial article, Kofke and Siepmann described how JCED is evolving to accommodate contributions that report results obtained from methods based on molecular modeling and simulation. JCED has a forthcoming special issue collecting works from the 7th conference on the Foundations of Molecular Modeling and Simulation (FOMMS) and this will give additional prominence to contributions in this area.

Several of JCED’s current Editorial Advisory Board members are active in the molecular modeling and simulation community: Felipe Blas (Universidad de Huelva, Spain), Ioannis G. Economou (Texas A&M University at Qatar, Qatar), Amparo Galindo (Imperial College London, United Kingdom), Robert Hellmann (University of Rostock, Germany), Félix Llovell (Universitat Ramon Llull, Spain), Edward J. Maginn (University of Notre Dame), Jim Pfaendtner (University of Washington), Albert Striolo (University College London, United Kingdom), Frederico W. Tavares (Universidade Federal do Rio de Janeiro, Brazil), and Jadran Vrabec (Universität Paderborn, Germany).

Please enjoy these highlighted articles from researchers published in JCED, which were selected for their quality and excellent diversity of molecular modeling and simulation approaches:

Benchmark Free Energies and Entropies for Saturated and Compressed Water
J. Chem. Eng. Data, 2017, 62 (11), pp 4032–4040
DOI: 10.1021/acs.jced.7b00753

Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study
J. Chem. Eng. Data, 2018, 63 (7), pp 2351–2367
DOI: 10.1021/acs.jced.7b00925

Effect of the Dielectric Constant on the Solubility of Acetone in Water
J. Chem. Eng. Data, 2018, 63 (5), pp 1170–1179
DOI: 10.1021/acs.jced.7b00573

Cross Second Virial Coefficients and Dilute Gas Transport Properties of the (CH4 + C3H8) and (CO2 + C3H8) Systems from Accurate Intermolecular Potential Energy Surfaces
J. Chem. Eng. Data, 2018, 63 (1), pp 246–257
DOI: 10.1021/acs.jced.7b00886

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
J. Chem. Eng. Data, 2017, 62 (5), pp 1559–1569
DOI: 10.1021/acs.jced.7b00104

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