Thijs Vlugt (profile)

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Totals for datasets (co-)authored by Thijs Vlugt

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cites

Thijs Vlugt 0000-0003-3059-8712

Datasets

Data underlying the publication: Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
Kirkwood–Buff integrals of finite systems: geometric functions w(x)
Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
Sample files for "Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)"
Sample simulation files for "Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study"
Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions"
Sample simulation files for "Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide"
Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'
Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"
Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
Sample simulation files for "Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields"
Sample simulation files for "Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations".
Sample simulation files for "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study"
Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function"
Sample simulation files underlying the publication: "Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model"
Sample simulation files underlying the publication: "Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
Sample simulation files underlying the publication: "Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"
Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities."
Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".
Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics

Collections

Data Repositories for the PhD Thesis "Molecular Simulations of Acid Gas Absorption into Aqueous Solvents"

Co-authors

Co-authors of Thijs Vlugt's datasets/collections. Bold: authors with a 4TU.ResearchData account.