Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Erik Zuidema"'
Autor:
Umang Agarwal, Marcello S. Rigutto, Erik Zuidema, A.P.J. Jansen, Ali Poursaeidesfahani, Shrinjay Sharma, David Dubbeldam, Thijs J.H. Vlugt
Publikováno v:
Journal of Catalysis, 415
Journal of Catalysis, 415, 37-50. Academic Press Inc.
Journal of Catalysis, 415, 37-50. Academic Press Inc.
A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactio
Autor:
Shrinjay Sharma, Salvador R. G. Balestra, Richard Baur, Umang Agarwal, Erik Zuidema, Marcello S. Rigutto, Sofia Calero, Thijs J. H. Vlugt, David Dubbeldam
Publikováno v:
Molecular Simulation, 49(9)
We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solu
Autor:
Shrinjay Sharma, Marcello S. Rigutto, Richard Baur, Umang Agarwal, Erik Zuidema, Salvador R. G. Balestra, Sofia Calero, David Dubbeldam, Thijs J. H. Vlugt
Publikováno v:
Molecular Physics: an international journal at the interface between chemistry and physics
Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed
Autor:
Chengtao Wang, Chengguang Yang, Jian Zhang, Erik Zuidema, Gangqiang Qin, Xiangju Meng, Shanshan Dang, Carl Mesters, Qi Yang, Liang Wang, Jianping Xiao, Feng-Shou Xiao
Publikováno v:
Chem. 6:646-657
Summary The direct transformation of syngas into C2-oxygenates (e.g., ethanol) is in great demand, but it is still challenging because of the low selectivity and poor catalyst stability. Here, we overcome the issues and report a zeolite-fixation meth
Autor:
Jian Zhang, Feng-Shou Xiao, Carl Mesters, Ming Zhang, Zhu Jin, Erik Zuidema, Xiangju Meng, Kartick Mondal, Chengtao Wang, Hengquan Yang, Liang Wang
Publikováno v:
Science. 367:193-197
Confining peroxide to make methanol In principle, hydrogen peroxide would be an efficient oxidant for the conversion of methane to methanol under mild conditions. In practice, however, it is currently too expensive to produce the peroxide ahead of ti
Autor:
Erik Zuidema, Remco Hens, David Dubbeldam, Sebastián Caro-Ortiz, Marcello Stefano Rigutto, Thijs J. H. Vlugt
Publikováno v:
Fluid Phase Equilibria, 485, 239-247. Elsevier
Fluid Phase Equilibria, 485
Fluid Phase Equilibria, 485
This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Mon
Autor:
Sebastián Caro-Ortiz, David Dubbeldam, Marcello Stefano Rigutto, Thijs J. H. Vlugt, Erik Zuidema
Publikováno v:
The Journal of Physical Chemistry C, 125(7)
Journal of Physical Chemistry C, 125(7), 4155-4174. American Chemical Society
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Journal of Physical Chemistry C, 125(7), 4155-4174. American Chemical Society
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
The separation of xylenes is one of the most important processes in the petrochemical industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is
Autor:
Thijs J. H. Vlugt, Erik Zuidema, Marcello Stefano Rigutto, David Dubbeldam, Sebastián Caro-Ortiz
Publikováno v:
The Journal of Physical Chemistry C, 124(44)
We systematically study how the degree of framework flexibility affects the adsorption and diffusion of aromatics in MFI-type zeolites as computed by Monte Carlo simulations. It is observed that as the framework is more flexible, the zeolite structur
Publikováno v:
Chemistry - A European Journal. 19:8144-8152
An efficient catalytic system for Sonogashira-Hagihara-type reactions displaying ligand acceleration in the copper-catalyzed formation of C(sp²)-C(sp) bonds is described. The structure of the ligand plays a key role for the coupling efficiency. Vari
Publikováno v:
Phosphorus(III) Ligands in Homogeneous Catalysis: Design and Synthesis