A5024093137- Phase Equilibria and Thermodynamics
- Advanced Chemical Physics Studies
- Chemical Thermodynamics and Molecular Structure
- Thermodynamic properties of mixtures
- Material Dynamics and Properties
- Protein Structure and Dynamics
- Catalysis and Oxidation Reactions
- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Advanced Physical and Chemical Molecular Interactions
- Nuclear Physics and Applications
- Genetics, Bioinformatics, and Biomedical Research
- Radiation Detection and Scintillator Technologies
- Spectroscopy and Quantum Chemical Studies
- Various Chemistry Research Topics
- Analytical Chemistry and Chromatography
- Radioactivity and Radon Measurements
- Nanopore and Nanochannel Transport Studies
University of Illinois Urbana-Champaign
2022
Wayne State University
2015-2020
Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from normal boiling point critical point. Vapor-liquid coexistence curves pure fluids calculated using histogram reweighting Monte Carlo simulations in grand canonical ensemble. For all gases, reproduced within 1% 4% of experiment, respectively....
py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC generates coherent thermodynamic properties trajectories for analysis. To validate highlight its capabilities, hybrid Monte Carlo/molecular dynamics (MC/MD) simulations are performed SPC/E water in isobaric-isothermal (NPT) grand canonical (GC) ensembles as well with Gibbs ensemble Carlo (GEMC). The MC/MD approach...
A transferable united-atom (UA) force field based on Mie potentials is presented for branched alkanes. The performance of the optimized potential parameters assessed 32 isomers butane, pentane, hexane, heptane, and octane using grand canonical histogram-reweighting Monte Carlo simulations. For each compound, vapor–liquid-coexistence curves, vapor pressures, heats vaporization, critical properties, normal boiling points are predicted compared to experiment. Experimental saturated liquid...
A transferable united-atom force field, based on Mie potentials, is presented for alkynes. The performance of the optimised potential parameters assessed 1-alkynes and 2-alkynes using grand canonical histogram-reweighting Monte Carlo simulations. For each compound, vapour–liquid coexistence curves, vapour pressures, heats vapourisation, critical properties normal boiling points are predicted compared to experiment. Experimental saturated liquid densities reproduced within 2% average absolute...
Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine saturated liquid and vapor densities, pressures, heats of vaporization, compressibility factors for radon-222 from normal boiling point critical point. An optimized intermolecular potential is developed by fitting parameters reproduce experimental pressures temperature. Vapor reproduced simulation within 2.2% experiment, while temperature exactly combined uncertainty data. The predictions...
A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as molecular Carlo, may be applied multicomponent systems of arbitrary topology and provides significant enhancements sampling phase space over a wide range compositions temperatures. Three different approaches are insertion large molecules, pros cons each method discussed. performance algorithms highlighted through histogram-reweighting performed on...
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling phase space, such as Molecular Exchange (MEMC), configurational-bias for molecules that contain rings, crankshaft move, and a force/torque-biased multi-particle move. Support force fields governed by exp-6 potentials, free energy calculations using thermodynamic integration or perturbation has been added. The GPU performance move improved significantly from 2.50, memory usage reduced significantly.
Histogram reweighting (HR) is a standard approach for converting grand canonical Monte Carlo (GCMC) simulation output into vapor–liquid coexistence properties (saturated liquid density, ρliqsat, saturated vapor ρvapsat, pressures, Pvapsat, and enthalpy of vaporization, ΔHv). We demonstrate that histogram-free approach, namely, the Multistate Bennett Acceptance Ratio (MBAR), similar to traditional HR method computing ΔHv. The primary advantage MBAR ability predict phase equilibria an...
In order to understand the role of fluorination on interactions and partitioning alcohols in aqueous organic environments, isobaric-isothermal ensemble Monte Carlo simulations are used determine environmental predictors, such as free energies hydration solvation 1-octanol n-hexadecane. Calculations performed with united-atom Transferable Potentials for Phase Equilibria (TraPPE) force field compared against available experimental data. TraPPE was found provide reliable qualitative predictions...