Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations

Autor: Qu Chen, David Dubbeldam, Theo W. de Loos, Thijs J. H. Vlugt, Sofia Calero, Mahinder Ramdin, Sayee Prasaad Balaji, José Manuel Vicent-Luna, Ariana Torres-Knoop

Publikováno v: Fluid Phase Equilibria, 418, 100-107. Elsevier
Fluid Phase Equilibria, 418

Computing bubble-points of multicomponent mixtures using Monte Carlo simulations is a non-trivial task. A new method is used to compute gas compositions from a known temperature, bubble-point pressure, and liquid composition. Monte Carlo simulations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::855c9e114b4f46a8b67a6a152b966e22
https://hdl.handle.net/11245.1/5fc74dfb-2107-4dbd-9f6a-f712f04e7198

Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method

Autor: Han Zuilhof, Sayee Prasaad Balaji, Satesh Gangarapu, Earl Goetheer, Thijs J. H. Vlugt, David Dubbeldam, Mahinder Ramdin, Ariana Torres-Knoop

Publikováno v: Journal of Chemical Theory and Computation, 11(6), 2661-2669. American Chemical Society
Journal of Chemical Theory and Computation, 11(6), 2661-2669
Journal of Chemical Theory and Computation 11 (2015) 6
Journal of Chemical Theory and Computation, 6, 11, 2661-2669

Molecular simulations were used to compute the equilibrium concentrations of the different species in CO2/monoethanolamine solutions for different CO2 loadings. Simulations were performed in the Reaction Ensemble using the continuous fractional compo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6529d4b7cc49dc9189820c3b8e497097
https://doi.org/10.1021/acs.jctc.5b00160

Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations

Autor: Mahinder Ramdin, Thijs J. H. Vlugt, Theo W. de Loos, Sayee Prasaad Balaji, José Manuel Vicent-Luna, Juan José Gutiérrez-Sevillano, Sofia Calero

Publikováno v: The Journal of Physical Chemistry C. 118:23599-23604

Monte Carlo simulations were used to compute the solubility of the pure gases CO2, CH4, CO, H2, N2, and H2S in the ionic liquid (IL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]. Simulations in the osmotic ensemble were

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0a16e6b287cd8f06ebdbf7bedfe12d6c
https://doi.org/10.1021/jp5080434

How to apply the Kirkwood–Buff theory to individual species in salt solutions

Autor: Sondre K. Schnell, André Bardow, Signe Kjelstrup, Dick Bedeaux, Jean-Marc Simon, Peter Krüger, Sayee Prasaad Balaji, Pablo Englebienne, Thijs J. H. Vlugt

Publikováno v: Chemical Physics Letters. 582:154-157

It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and cations individually in a solution, as one cannot simulate this system in an open ensemble due to the electroneutrality constraint. By applying our recently

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1935517ce6429c5153f1a24c995378c8
https://doi.org/10.1016/j.cplett.2013.07.043

Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Dioxide with Ammonia on H-Form Zeolites and the Role of Nitric and Nitrous Acids as Intermediates

Autor: Till C. Brüggemann, Marie-Dominique Przybylski, Sayee Prasaad Balaji, Frerich J. Keil

Publikováno v: The Journal of Physical Chemistry C. 114:6567-6587

The selective catalytic reduction (SCR) of NO2 with ammonia and the role of nitrous and nitric acids as intermediates have been investigated on a portion of the H-ZSM5, which contains 5T atoms by using the density functional theory, representing H-fo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c4c2e90e8b52e68358bc55c6adadb21f
https://doi.org/10.1021/jp9121535