Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures-Reference-Cited by-同舟云学术

Ab initio-enabled phase transition prediction of solid carbon dioxide at ultra-high temperatures

Published:2020 Issue:1 Volume:10 Page:236-243
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Huang Lei¹²³⁴⁵,Han Yanqiang¹²³⁴⁵,He Xiao⁶⁷⁸⁹⁵^ORCID,Li Jinjin¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory for Thin Film and Microfabrication of Ministry of Education

2. Department of Micro/Nano-Electronics

3. Shanghai Jiao Tong University

4. Shanghai 200240

5. China

6. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development

7. School of Chemistry and Molecular Engineering

8. East China Normal University

9. Shanghai

Abstract

Carbon dioxide is one of the fundamental chemical species on Earth, but its solid-phase behavior at high pressures is still far from well understood and some phases remain uncertain or unknown, which increases the challenge to predict its structures.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shanghai

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/C9RA06478H

Reference40 articles.

1. Empirical intermolecular potentials for N2and CO2from crystal data