Thijs J. H. Vlugt

Delft University of Technology — Netherlands

Engineering · Physical Sciences

73h-index19.4kcitations430works4.62yr avg
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Research Topics

Phase Equilibria and Thermodynamics(169), Carbon Dioxide Capture Technologies(79), Zeolite Catalysis and Synthesis(76), Thermodynamic properties of mixtures(44), Material Dynamics and Properties(40)

Publications430 total

Liquid–Liquid Extraction of Acetic Acid with 2-Methyltetrahydrofuran: Experiments, Process Modeling, and Economics
Industrial & Engineering Chemistry Research·2026
Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions
Chemical Reviews·2025· 2 citedOpen Access
Thermodynamics 2024 Conference Delft, The Netherlands 4–6 September 2024
Molecular Physics·2025
Impact of finite-size effects on computed transport properties: a molecular dynamics study of dilute systems
Molecular Physics·2025· 1 cited
Optimizing Mixtures of Metal–Organic Frameworks for Robust and Bespoke Passive Atmospheric Water Harvesting
ACS Engineering Au·2025· 1 citedOpen Access
Review of group contribution methods for prediction of thermodynamic properties of long-chain hydrocarbons
Molecular Physics·2025· 1 cited
Matching pure and mixture isotherms using an invertible autoencoder
Molecular Physics·2025Open Access
Second-order group contribution method for <i>T</i> <sub>c</sub> , <i>P</i> <sub>c</sub> , <i>ω</i> , ΔGf0, ΔHf0 and liquid densities of linear and branched alkanes
Molecular Physics·2025Open Access
Machine Learning-Based Predictions of Henry Coefficients for Long-Chain Alkanes in One-Dimensional Zeolites: Application to Hydroisomerization
The Journal of Physical Chemistry C·2025Open Access
The RASPA2024 workshop in Delft, The Netherlands
Molecular Physics·2025· 1 cited
Techno-economic analysis of catalytic methane pyrolysis in a fluidized bed reactor with reactor-scale catalyst deactivation modeling
Chemical Engineering Journal·2025Open Access
Implementation of energy and force grids in molecular simulations of porous materials
Molecular Physics·2025Open Access
From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH
The Journal of Physical Chemistry B·2025· 6 citedOpen Access
Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations
arXiv (Cornell University)·2025Open Access
Finite-size effects of the excess entropy computed from integrating the radial distribution function
arXiv (Cornell University)·2025Open Access
Vapor‐liquid equilibrium, thermodynamic properties, process simulation and economic evaluation of CPME and methanol system
AIChE Journal·2025· 1 cited
Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH<sub>4</sub>, NaB(OH)<sub>4</sub>, and NaOH Using the BH<sub>4</sub><sup>–</sup> Delft Force Field (DFF/BH<sub>4</sub><sup>–</sup>)
Journal of Chemical & Engineering Data·2025· 1 citedOpen Access
Author response for "TAMOF-1 for Capture and Separation of the main Flue Gas Components"
2025
Optimizing mixtures of metal–organic frameworks for robust and bespoke passive atmospheric water harvesting
2025Open Access
Molecular insight into hydrogen storage in clathrate hydrates: The effect of different promoters on the spontaneous nucleation of hydrogen hydrates studied via microsecond-scale molecular dynamics simulations
Chemical Engineering Journal·2025· 9 citedOpen Access
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Frequent Co-authors

Berend Smit(14), Rajamani Krishna(11), David Dubbeldam(9), Sofı́a Calero(8), Signe Kjelstrup(6), André Bardow(6), Mahinder Ramdin(5), Andries Meijerink(4), Freek Kapteijn(4), Othonas A. Moultos(4), Philipp Schapotschnikow(4), Martijn F. de Lange(3), Jorge Gascón(3), Theo L. M. Maesen(3), Fulong Ning(3), Merijn Schenk(3), Sondre K. Schnell(3), Dick Bedeaux(3), Jean-Marc Simon(3), Seyed Hossein Jamali(3)