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Items: 1 to 20 of 75


Two-Phase Equilibrium Conditions in Nanopores.

Rauter MT, Galteland O, Erdős M, Moultos OA, Vlugt TJH, Schnell SK, Bedeaux D, Kjelstrup S.

Nanomaterials (Basel). 2020 Mar 26;10(4). pii: E608. doi: 10.3390/nano10040608.


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

Cao P, Ning F, Wu J, Cao B, Li T, Sveinsson HA, Liu Z, Vlugt TJH, Hyodo M.

ACS Appl Mater Interfaces. 2020 Mar 25;12(12):14016-14028. doi: 10.1021/acsami.0c00972. Epub 2020 Mar 17.


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

Erdős M, Galteland O, Bedeaux D, Kjelstrup S, Moultos OA, Vlugt TJH.

Nanomaterials (Basel). 2020 Feb 9;10(2). pii: E293. doi: 10.3390/nano10020293.


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

Rahbari A, Hens R, Moultos OA, Dubbeldam D, Vlugt TJH.

J Chem Theory Comput. 2020 Mar 10;16(3):1757-1767. doi: 10.1021/acs.jctc.9b01097. Epub 2020 Feb 12.


Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin.

Erdős M, Hartkamp R, Vlugt TJH, Moultos OA.

J Phys Chem B. 2020 Feb 20;124(7):1218-1228. doi: 10.1021/acs.jpcb.9b10122. Epub 2020 Feb 5.


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

Celebi AT, Vlugt TJH, Moultos OA.

J Phys Chem B. 2019 Dec 26;123(51):11014-11025. doi: 10.1021/acs.jpcb.9b09729. Epub 2019 Dec 12.


Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum Mechanics.

Becker TM, Lin LC, Dubbeldam D, Vlugt TJH.

J Phys Chem C Nanomater Interfaces. 2018 Oct 25;122(42):24488-24498. doi: 10.1021/acs.jpcc.8b08639. Epub 2018 Oct 9.


High Pressure Electrochemical Reduction of CO2 to Formic Acid/Formate: A Comparison between Bipolar Membranes and Cation Exchange Membranes.

Ramdin M, Morrison ART, de Groen M, van Haperen R, de Kler R, van den Broeke LJP, Trusler JPM, de Jong W, Vlugt TJH.

Ind Eng Chem Res. 2019 Feb 6;58(5):1834-1847. doi: 10.1021/acs.iecr.8b04944. Epub 2019 Jan 14.


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

Jamali SH, Wolff L, Becker TM, de Groen M, Ramdin M, Hartkamp R, Bardow A, Vlugt TJH, Moultos OA.

J Chem Inf Model. 2019 Apr 22;59(4):1290-1294. doi: 10.1021/acs.jcim.8b00939. Epub 2019 Feb 21.


Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74.

Becker TM, Luna-Triguero A, Vicent-Luna JM, Lin LC, Dubbeldam D, Calero S, Vlugt TJH.

Phys Chem Chem Phys. 2018 Nov 21;20(45):28848-28859. doi: 10.1039/c8cp05750h.


Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics.

Jamali SH, Westen TV, Moultos OA, Vlugt TJH.

J Chem Theory Comput. 2018 Dec 11;14(12):6690-6700. doi: 10.1021/acs.jctc.8b00909. Epub 2018 Nov 20.


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

Jamali SH, Hartkamp R, Bardas C, Söhl J, Vlugt TJH, Moultos OA.

J Chem Theory Comput. 2018 Nov 13;14(11):5959-5968. doi: 10.1021/acs.jctc.8b00625. Epub 2018 Oct 23.


Combined Steam Reforming of Methane and Formic Acid To Produce Syngas with an Adjustable H2:CO Ratio.

Rahbari A, Ramdin M, van den Broeke LJP, Vlugt TJH.

Ind Eng Chem Res. 2018 Aug 8;57(31):10663-10674. doi: 10.1021/acs.iecr.8b02443. Epub 2018 Jul 17.


Molecular Simulation of Vapor-Liquid Equilibria Using the Wolf Method for Electrostatic Interactions.

Hens R, Vlugt TJH.

J Chem Eng Data. 2018 Apr 12;63(4):1096-1102. doi: 10.1021/acs.jced.7b00839. Epub 2017 Dec 13.


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

Erdős M, de Lange MF, Kapteijn F, Moultos OA, Vlugt TJH.

ACS Appl Mater Interfaces. 2018 Aug 15;10(32):27074-27087. doi: 10.1021/acsami.8b09343. Epub 2018 Aug 1.


Size and shape dependence of finite-volume Kirkwood-Buff integrals.

Krüger P, Vlugt TJH.

Phys Rev E. 2018 May;97(5-1):051301. doi: 10.1103/PhysRevE.97.051301.


Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation.

Becker TM, Wang M, Kabra A, Jamali SH, Ramdin M, Dubbeldam D, Infante Ferreira CA, Vlugt TJH.

Ind Eng Chem Res. 2018 Apr 18;57(15):5442-5452. doi: 10.1021/acs.iecr.8b00442. Epub 2018 Mar 29.


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

Jamali SH, Wolff L, Becker TM, Bardow A, Vlugt TJH, Moultos OA.

J Chem Theory Comput. 2018 May 8;14(5):2667-2677. doi: 10.1021/acs.jctc.8b00170. Epub 2018 Apr 30.


Hydride Transfer versus Deprotonation Kinetics in the Isobutane-Propene Alkylation Reaction: A Computational Study.

Liu C, van Santen RA, Poursaeidesfahani A, Vlugt TJH, Pidko EA, Hensen EJM.

ACS Catal. 2017 Dec 1;7(12):8613-8627. doi: 10.1021/acscatal.7b02877. Epub 2017 Nov 9.


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

Jamali SH, Ramdin M, Becker TM, Rinwa SK, Buijs W, Vlugt TJH.

J Phys Chem B. 2017 Sep 7;121(35):8367-8376. doi: 10.1021/acs.jpcb.7b06547. Epub 2017 Aug 25.

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