Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules-Reference-Cited by-同舟云学术

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Published:2018-10-08 Issue:12 Volume:14 Page:6149-6158
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Witman Matthew¹²^ORCID,Mahynski Nathan A.³^ORCID,Smit Berend¹²^ORCID

Affiliation:

1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, United States

2. Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland

3. Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00534

Reference45 articles.

1. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

2. Simulating the critical behaviour of complex fluids

3. Molecular Simulations of Methane Adsorption in Silicalite

4. Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites

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