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List of works by Thijs J H Vlugt

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC

scientific article published on 14 February 2014

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations

Adsorption-Driven Heat Pumps: The Potential of Metal-Organic Frameworks.

scientific article published on 23 October 2015

Adsorptive characterization of porous solids: Error analysis guides the way

article

Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth

scientific article

Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions

scientific article published on 18 May 2017

Bridging scales with thermodynamics: from nano to macro

scientific article published on 6 March 2014

Calculating Thermodynamic Properties from Fluctuations at Small Scales

scientific article published on 22 September 2011

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

scientific article published on 13 May 2021

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

scientific article published on 24 July 2017

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

scientific article published on 12 May 2022

Fick Diffusion Coefficients of Liquid Mixtures Directly Obtained From Equilibrium Molecular Dynamics

scientific article published on 10 November 2011

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics.

scientific article

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

scientific article published on 09 February 2020

Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO<sub>2</sub> and H<sub>2</sub>O

scientific article published on 22 December 2020

Heat-induced transformation of CdSe-CdS-ZnS core-multishell quantum dots by Zn diffusion into inner layers.

scientific article published in February 2015

Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites

scientific article published on 03 May 2018

In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

scientific article published on 01 August 2018

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin

scientific article published on 05 February 2020

Kirkwood-Buff Integrals for Finite Volumes

scientific article published on 28 December 2012

Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice

scientific article published on 17 March 2020

Mechanical instability of monocrystalline and polycrystalline methane hydrates.

scientific article

Metal-Organic Frameworks in Adsorption-Driven Heat Pumps: The Potential of Alcohols as Working Fluids.

scientific article published on 2 November 2015

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

scientific article published on 12 February 2020

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

scientific article published in November 2020

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

scientific article published in 2021

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

scientific article published on 21 February 2019

Optimizing Non-bonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

article

Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation

scientific article published on 14 October 2014

Phase Diagram of Methane and Carbon Dioxide Hydrates Computed by Monte Carlo Simulations.

scientific article published on 6 July 2017

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

scientific article published on 30 August 2021

Selectivity and self-diffusion of CO2 and H2 in a mixture on a graphite surface

scientific article

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

scientific article published on 23 October 2018

Solubilities and Transport Properties of CO<sub>2</sub>, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate

scientific article published on 04 May 2022

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

scientific article published in 2023

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

scientific article published on 12 December 2019

Thermal conductivity of carbon dioxide from non-equilibrium molecular dynamics: a systematic study of several common force fields.

scientific article published in October 2014

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations.

scientific article published on 09 August 2017

Two-Phase Equilibrium Conditions in Nanopores

scientific article published on 26 March 2020

Understanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and Molecular Simulations

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