Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH<sub>3</sub>/Ni(111)-Reference-Cited by-同舟云学术

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Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH₃/Ni(111)

Published:2024 Issue:24 Volume:26 Page:17265-17273
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Blöndal Katrín¹,Badger Kirk¹^ORCID,Sargsyan Khachik²^ORCID,Bross David H.³^ORCID,Ruscic Branko³^ORCID,Goldsmith C. Franklin¹^ORCID

Affiliation:

1. Chemical Engineering Group, School of Engineering, Brown University, Providence, RI 02912, USA

2. Sandia National Laboratories, Livermore, CA 94550, USA

3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA

Abstract

A new strategy is presented for computing anharmonic partition functions for the motion of adsorbates relative to a catalytic surface. Importance sampling is compared with conventional Monte Carlo.

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01197J

Reference46 articles.

1. Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

2. Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

3. Effect of Anharmonicity on Adsorption Thermodynamics

4. Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies

5. Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

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