Thijs J H Vlugt
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Explore the profile of Thijs J H Vlugt including associated specialties, affiliations and a list of published articles.
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Citations
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Recent Articles
11.
Sharma S, Rigutto M, Zuidema E, Agarwal U, Baur R, Dubbeldam D, et al.
J Chem Phys
. 2024 Jun;
160(21).
PMID: 38832744
We study important aspects of shape selectivity effects of zeolites for hydroisomerization of linear alkanes, which produces a myriad of isomers, particularly for long chain hydrocarbons. To investigate the conditions...
12.
van Westen T, Rehner P, Vlugt T, Gross J
J Chem Phys
. 2024 May;
160(17).
PMID: 38748005
Molecular-based equations of state for describing the thermodynamics of chain molecules are often based on mean-field like arguments that reduce the problem of describing the interactions between chains to a...
13.
Price S, Einen C, Moultos O, Vlugt T, Davies C, Eiser E, et al.
J Chem Phys
. 2024 Apr;
160(15).
PMID: 38639314
Focused ultrasound has experimentally been found to enhance the diffusion of nanoparticles; our aim with this work is to study this effect closer using both experiments and non-equilibrium molecular dynamics....
14.
Habibi P, Polat H, Blazquez S, Vega C, Dey P, Vlugt T, et al.
J Phys Chem Lett
. 2024 Apr;
15(16):4477-4485.
PMID: 38634502
Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1)...
15.
Hulikal Chakrapani T, Hajibeygi H, Moultos O, Vlugt T
J Chem Theory Comput
. 2023 Dec;
20(1):333-347.
PMID: 38113860
Thermodynamic factors for diffusion connect the Fick and Maxwell-Stefan diffusion coefficients used to quantify mass transfer. Activity coefficient models or equations of state can be fitted to experimental or simulation...
16.
Ntone E, Rosenbaum B, Sridharan S, Willems S, Moultos O, Vlugt T, et al.
Soft Matter
. 2023 Aug;
19(33):6355-6367.
PMID: 37577849
It has been reported that lipid droplets (LDs), called oleosomes, have an inherent ability to inflate or shrink when absorbing or fueling lipids in the cells, showing that their phospholipid/protein...
17.
Blazquez S, Abascal J, Lagerweij J, Habibi P, Dey P, Vlugt T, et al.
J Chem Theory Comput
. 2023 Jul;
19(16):5380-5393.
PMID: 37506381
In this work, we computed electrical conductivities under ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge = ±1 ) do not...
18.
Polat H, de Meyer F, Houriez C, Moultos O, Vlugt T
J Chem Theory Comput
. 2023 Apr;
19(9):2616-2629.
PMID: 37078869
We developed an open-source chemical reaction equilibrium solver in Python (CASpy, https://github.com/omoultosEthTuDelft/CASpy) to compute the concentration of species in any reactive liquid-phase absorption system. We derived an expression for a...
19.
Parsana V, Parikh S, Ziniya K, Dave H, Gadhiya P, Joshi K, et al.
J Chem Eng Data
. 2023 Feb;
68(2):349-357.
PMID: 36812039
Vapor-liquid equilibrium (VLE) data for the binary systems tetrahydrofuran (THF) + acetic acid (AA) and THF + trichloroethylene (TCE) were measured under isobaric conditions using an ebulliometer. The boiling temperatures...
20.
Wasik D, Polat H, Ramdin M, Moultos O, Calero S, Vlugt T
J Phys Chem C Nanomater Interfaces
. 2022 Nov;
126(45):19424-19434.
PMID: 36424997
There is a growing interest in the development of routes to produce formic acid from CO, such as the electrochemical reduction of CO to formic acid. The solubility of CO...