Works by Thijs Vlugt

Results: 47

Vapor‐liquid equilibrium, thermodynamic properties, process simulation and economic evaluation of CPME and methanol system.

Published in:

AIChE Journal, 2025, v. 71, n. 8, p. 1, doi. 10.1002/aic.18877

By:

Joshi, Kedar;
Parsana, Vyomesh M.;
Khirsariya, Priyank;
Ramdin, Mahinder;
Vlugt, Thijs J. H.

Publication type:

Article

The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 29, p. 1, doi. 10.1002/chem.202200030

By:

Sławek, Andrzej;
Jajko, Gabriela;
Ogorzały, Karolina;
Dubbeldam, David;
Vlugt, Thijs J. H.;
Makowski, Wacław

Publication type:

Article

Mass Transport Limitations in Electrochemical Conversion of CO 2 to Formic Acid at High Pressure.

Published in:

Electrochem, 2022, v. 3, n. 3, p. 549, doi. 10.3390/electrochem3030038

By:

Chinnathambi, Selvaraj;
Ramdin, Mahinder;
Vlugt, Thijs J. H.

Publication type:

Article

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials.

Published in:

Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900135

By:

Dubbeldam, David;
Walton, Krista S.;
Vlugt, Thijs J. H.;
Calero, Sofia

Publication type:

Article

Direct Water Injection in Catholyte‐Free Zero‐Gap Carbon Dioxide Electrolyzers.

Published in:

ChemElectroChem, 2020, v. 7, n. 18, p. 3839, doi. 10.1002/celc.202000961

By:

De Mot, Bert;
Ramdin, Mahinder;
Hereijgers, Jonas;
Vlugt, Thijs J. H.;
Breugelmans, Tom

Publication type:

Article

Dynamic pruned-enriched Rosenbluth method.

Published in:

Molecular Physics, 2003, v. 101, n. 11, p. 1675, doi. 10.1080/0026897031000094461

By:

Combe, Nicolas;
Vlugt, Thijs J. H.;
Rein Ten Wolde, Pieter;
Frenkel, Daan

Publication type:

Article

Measurement of chemical potentials of systems with strong excluded volume interactions by computing the density of states.

Published in:

Molecular Physics, 2002, v. 100, n. 17, p. 2763, doi. 10.1080/00268970210142639

By:

Vlugt, Thijs J. H.

Publication type:

Article

Recoil growth algorithm for chain molecules with continuous interactions.

Published in:

Molecular Physics, 1999, v. 97, n. 12, p. 1243, doi. 10.1080/002689799162885

By:

Consta, Styliani;
Vlugt, Thijs J. H.;
Hoeth, Jochem Wichers;
Smit, Berend;
Frenkel, Daan

Publication type:

Article

Using molecular dynamics to obtain Maxwell-Stefan diffusion coefficients in liquid systems.

Published in:

Molecular Physics, 1998, v. 94, n. 3, p. 495, doi. 10.1080/002689798168006

By:

Ven-Lucassen, Irma M. J. J. Van De;
Vlugt, Thijs J. H.;
Zanden, Antonius J. J. Van Der;
Kerkhof, Piet J. A. M.

Publication type:

Article

Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite.

Published in:

AIChE Journal, 1998, v. 44, n. 8, p. 1756, doi. 10.1002/aic.690440807

By:

Du, Zhimei;
Manos, George;
Vlugt, Thijs J. H.;
Smit, Berend

Publication type:

Article

Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simulations.

Published in:

Molecular Simulation, 2023, v. 49, n. 13/14, p. 1341, doi. 10.1080/08927022.2023.2228918

By:

Chen, Qu;
Ramdin, Mahinder;
Vlugt, Thijs J. H.

Publication type:

Article

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models.

Published in:

Molecular Simulation, 2023, v. 49, n. 9, p. 893, doi. 10.1080/08927022.2023.2202757

By:

Sharma, Shrinjay;
Balestra, Salvador R. G.;
Baur, Richard;
Agarwal, Umang;
Zuidema, Erik;
Rigutto, Marcello S.;
Calero, Sofia;
Vlugt, Thijs J. H.;
Dubbeldam, David

Publication type:

Article

Partial molar properties from single molecular dynamics simulations.

Published in:

Molecular Simulation, 2023, v. 49, n. 1, p. 109, doi. 10.1080/08927022.2022.2126509

By:

Vlugt, Thijs J. H.

Publication type:

Article

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far.

Published in:

Molecular Simulation, 2021, v. 47, n. 10/11, p. 831, doi. 10.1080/08927022.2020.1810685

By:

Celebi, Alper T.;
Jamali, Seyed Hossein;
Bardow, André;
Vlugt, Thijs J. H.;
Moultos, Othonas A.

Publication type:

Article

iRASPA: GPU-accelerated visualization software for materials scientists.

Published in:

Molecular Simulation, 2018, v. 44, n. 8, p. 653, doi. 10.1080/08927022.2018.1426855

By:

Dubbeldam, David;
Calero, Sofía;
Vlugt, Thijs J.H.

Publication type:

Article

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

Published in:

Molecular Simulation, 2018, v. 44, n. 5, p. 405, doi. 10.1080/08927022.2017.1391385

By:

Rahbari, Ahmadreza;
Poursaeidesfahani, Ali;
Torres-Knoop, Ariana;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

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

Published in:

Molecular Simulation, 2017, v. 43, n. 3, p. 189, doi. 10.1080/08927022.2016.1244607

By:

Poursaeidesfahani, Ali;
Rahbari, Ahmadreza;
Torres-Knoop, Ariana;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study.

Published in:

Molecular Physics, 2021, v. 119, n. 19/20, p. 1, doi. 10.1080/00268976.2021.1876263

By:

Celebi, Alper T.;
Vlugt, Thijs J. H.;
Moultos, Othonas A.

Publication type:

Article

On the validity of the Stokes–Einstein relation for various water force fields.

Published in:

Molecular Physics, 2020, v. 118, n. 9/10, p. 1, doi. 10.1080/00268976.2019.1702729

By:

Tsimpanogiannis, Ioannis N.;
Jamali, Seyed Hossein;
Economou, Ioannis G.;
Vlugt, Thijs J. H.;
Moultos, Othonas A.

Publication type:

Article

Kirkwood-Buff integrals of finite systems: shape effects.

Published in:

Molecular Physics, 2018, v. 116, n. 12, p. 1573, doi. 10.1080/00268976.2018.1434908

By:

Dawass, Noura;
Krüger, Peter;
Simon, Jean-Marc;
Vlugt, Thijs J. H.

Publication type:

Article

Liquid-crystal phase equilibria of Lennard-Jones chains.

Published in:

Molecular Physics, 2016, v. 114, n. 6, p. 895, doi. 10.1080/00268976.2015.1134824

By:

Oyarzún Rivera, Bernardo;
van Westen, Thijs;
Vlugt, Thijs J. H.

Publication type:

Article

An equation of state for the isotropic phase of linear, partially flexible and fully flexible tangent hard-sphere chain fluids.

Published in:

Molecular Physics, 2014, v. 112, n. 7, p. 919, doi. 10.1080/00268976.2013.812257

By:

van Westen, Thijs;
Oyarzún, Bernardo;
Vlugt, Thijs J.H.;
Gross, Joachim

Publication type:

Article

A direct method for calculating thermodynamic factors for liquid mixtures using the Permuted Widom test particle insertion method.

Published in:

Molecular Physics, 2013, v. 111, n. 2, p. 287, doi. 10.1080/00268976.2012.720386

By:

Balaji, Sayee Prasaad;
Schnell, Sondre K.;
McGarrity, Erin S.;
Vlugt, Thijs J.H.

Publication type:

Article

Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects.

Published in:

Molecular Physics, 2012, v. 110, n. 11/12, p. 1069, doi. 10.1080/00268976.2011.637524

By:

Schnell, Sondre K.;
Vlugt, Thijs J.H.;
Simon, Jean-Marc;
Bedeaux, Dick;
Kjelstrup, Signe

Publication type:

Article

Coarse-grained model for gold nanocrystals with an organic capping layer.

Published in:

Molecular Physics, 2007, v. 105, n. 23/24, p. 3177, doi. 10.1080/00268970701802432

By:

Schapotschnikow, Philipp;
Pool, René;
Vlugt, Thijs J. H.

Publication type:

Article

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state.

Published in:

AIChE Journal, 2019, v. 65, n. 1, p. 792, doi. 10.1002/aic.16453

By:

Nikolaidis, Ilias K.;
Economou, Ioannis G.;
Poursaeidesfahani, Ali;
Csaszar, Zsolt;
Ramdin, Mahinder;
Vlugt, Thijs J. H.;
Moultos, Othonas A.

Publication type:

Article

Evaluating adsorbed-phase activity coefficient models using a 2D-lattice model.

Published in:

Molecular Simulation, 2015, v. 41, n. 15, p. 1234, doi. 10.1080/08927022.2014.972394

By:

Brunchi, Cristian C.;
Englebienne, Pablo;
Kramer, Herman J.M.;
Schnell, Sondre K.;
Vlugt, Thijs J.H.

Publication type:

Article

Exploring new methods and materials for enantioselective separations and catalysis.

Published in:

Molecular Simulation, 2014, v. 40, n. 7-9, p. 585, doi. 10.1080/08927022.2013.829225

By:

Dubbeldam, David;
Calero, Sofia;
Vlugt, Thijs J.H.

Publication type:

Article

Zeolite microporosity studied by molecular simulation.

Published in:

Molecular Simulation, 2009, v. 35, n. 12/13, p. 1105, doi. 10.1080/08927020802660614

By:

Shuai Ban;
Vlugt, Thijs J. H.

Publication type:

Article

Molecular Dynamics Simulation of Self-Diffusion and Maxwell-Stefan Diffusion Coefficients in Liquid Mixtures of Methanol and Water.

Published in:

Molecular Simulation, 1999, v. 23, n. 1, p. 79, doi. 10.1080/08927029908022113

By:

van de Ven-Lucassen, Irma M. J. J.;
Vlugt, Thijs J. H.;
van der Zanden, Antonius J. J.;
Kerkhof, Piet J. A. M.

Publication type:

Article

Efficiency of Parallel CBMC Simulations.

Published in:

Molecular Simulation, 1999, v. 23, n. 1, p. 63, doi. 10.1080/08927029908022112

By:

Vlugt, Thijs J. H.

Publication type:

Article

Characterization and Feasibility Studies on Complete Recovery of Rare Earths from Glass Polishing Waste.

Published in:

Metals (2075-4701), 2019, v. 9, n. 3, p. 278, doi. 10.3390/met9030278

By:

Borra, Chenna Rao;
Vlugt, Thijs J. H.;
Spooren, Jeroen;
Nielsen, Peter;
Yang, Yongxiang;
Offerman, S. Erik

Publication type:

Article

Recovery of Cerium from Glass Polishing Waste: A Critical Review.

Published in:

Metals (2075-4701), 2018, v. 8, n. 10, p. 801, doi. 10.3390/met8100801

By:

Borra, Chenna Rao;
Vlugt, Thijs J. H.;
Yang, Yongxiang;
Offerman, S. Erik

Publication type:

Article

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities.

Published in:

Molecular Physics, 2023, v. 121, n. 19/20, p. 1, doi. 10.1080/00268976.2023.2183721

By:

Sharma, Shrinjay;
Rigutto, Marcello S.;
Baur, Richard;
Agarwal, Umang;
Zuidema, Erik;
Balestra, Salvador R. G.;
Calero, Sofia;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Probing Lipid Coating Dynamics of Quantum Dot Core Micelles via Förster Resonance Energy Transfer.

Published in:

Small, 2014, v. 10, n. 6, p. 1163, doi. 10.1002/smll.201301962

By:

Zhao, Yiming;
Schapotschnikow, Philipp;
Skajaa, Torjus;
Vlugt, Thijs J. H.;
Mulder, Willem J. M.;
de Mello Donegá, Celso;
Meijerink, Andries

Publication type:

Article

Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands.

Published in:

Nature Communications, 2016, v. 7, n. 5, p. 11503, doi. 10.1038/ncomms11503

By:

Fan, Zhaochuan;
Lin, Li-Chiang;
Buijs, Wim;
Vlugt, Thijs J. H.;
van Huis, Marijn A.

Publication type:

Article

Mechanical instability of monocrystalline and polycrystalline methane hydrates.

Published in:

Nature Communications, 2015, v. 6, n. 11, p. 8743, doi. 10.1038/ncomms9743

By:

Wu, Jianyang;
Ning, Fulong;
Trinh, Thuat T.;
Kjelstrup, Signe;
Vlugt, Thijs J. H.;
He, Jianying;
Skallerud, Bjørn H.;
Zhang, Zhiliang

Publication type:

Article

Shape Selectivity in Hydrocarbon Conversion.

Published in:

Angewandte Chemie International Edition, 2001, v. 40, n. 4, p. 736, doi. 10.1002/1521-3773(20010216)40:4<736::AID-ANIE7360>3.0.CO;2-T

By:

Schenk, Merijn;
Smit, Berend;
Vlugt, Thijs J. H.;
Maesen, Theo L. M.

Publication type:

Article

Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization.

Published in:

Entropy, 2024, v. 26, n. 12, p. 1120, doi. 10.3390/e26121120

By:

Sharma, Shrinjay;
Baur, Richard;
Rigutto, Marcello;
Zuidema, Erik;
Agarwal, Umang;
Calero, Sofia;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 39, p. 12260, doi. 10.1002/chem.201201212

By:

Bellarosa, Luca;
Castillo, Juan Manuel;
Vlugt, Thijs;
Calero, Sofía;
López, Núria

Publication type:

Article

Study on hexane adsorption inÂ zeolite ITQ-29 byÂ molecular simulation.

Published in:

Adsorption, 2008, v. 14, n. 6, p. 763, doi. 10.1007/s10450-008-9140-y

By:

Miguel Granato;
Thijs Vlugt;
AlÃrio Rodrigues

Publication type:

Article

Artificial intelligence and thermodynamics help solving arson cases.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-77516-x

By:

Korver, Sander;
Schouten, Eva;
Moultos, Othonas A.;
Vergeer, Peter;
Grutters, Michiel M. P.;
Peschier, Leo J. C.;
Vlugt, Thijs J. H.;
Ramdin, Mahinder

Publication type:

Article

Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

Published in:

Nanomaterials (2079-4991), 2020, v. 10, n. 4, p. 771, doi. 10.3390/nano10040771

By:

Dawass, Noura;
Krüger, Peter;
Schnell, Sondre K.;
Moultos, Othonas A.;
Economou, Ioannis G.;
Vlugt, Thijs J. H.;
Simon, Jean-Marc

Publication type:

Article

Two-Phase Equilibrium Conditions in Nanopores.

Published in:

Nanomaterials (2079-4991), 2020, v. 10, n. 4, p. 608, doi. 10.3390/nano10040608

By:

Rauter, Michael T.;
Galteland, Olav;
Erdős, Máté;
Moultos, Othonas A.;
Vlugt, Thijs J. H.;
Schnell, Sondre K.;
Bedeaux, Dick;
Kjelstrup, Signe

Publication type:

Article

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

Published in:

Nanomaterials (2079-4991), 2020, v. 10, n. 2, p. 293, doi. 10.3390/nano10020293

By:

Erdős, Máté;
Galteland, Olav;
Bedeaux, Dick;
Kjelstrup, Signe;
Moultos, Othonas A.;
Vlugt, Thijs J. H.

Publication type:

Article

Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-013-1333-0

By:

Balaji, Sayee;
Schnell, Sondre;
Vlugt, Thijs

Publication type:

Article

Development of efficient formulation for the removal of iron sulphide scale in sour production wells.

Published in:

Canadian Journal of Chemical Engineering, 2018, v. 96, n. 12, p. 2526, doi. 10.1002/cjce.23241

By:

Mahmoud, Mohamed;
Hussein, Ibnelwaleed A.;
Sultan, Abdullah;
Saad, Mohammed A.;
Buijs, Willem;
Vlugt, Thijs J. H.

Publication type:

Article