publication . Article . 2013

Molecular Simulation of Adsorption in Microporous Materials

Philippe Ungerer;
Open Access English
  • Published: 01 Nov 2013 Journal: Oil & Gas Science and Technology (issn: 1294-4475, eissn: 1953-8189, Copyright policy)
  • Publisher: EDP Sciences
  • Country: France
Abstract
The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as zeolites and model carbons (pores < 2 nm). Adsorption was computed in the Grand Canonical ensemble with the MedeA®-GIBBS software, using energy grids to decrease computing time. MedeA®-GIBBS has been used for simulations in the NVT or NPT ensembles to obtain the density and fugacities of fluid phases. Simulation results are co...
Subjects
free text keywords: Chemical technology, TP1-1185, Energy industries. Energy policy. Fuel trade, HD9502-9502.5, [PHYS]Physics [physics], [ PHYS ] Physics [physics], Fuel Technology, Energy Engineering and Power Technology, General Chemical Engineering
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