Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 김기현 | - |
dc.date.accessioned | 2021-02-08T02:39:21Z | - |
dc.date.available | 2021-02-08T02:39:21Z | - |
dc.date.issued | 2019-12 | - |
dc.identifier.citation | JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v. 80, Page. 136-151 | en_US |
dc.identifier.issn | 1226-086X | - |
dc.identifier.issn | 1876-794X | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S1226086X19303934?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/157917 | - |
dc.description.abstract | Computational studies on metal-organic frameworks (MOFs) have immensely helped researchers optimize their performance through the prediction and elucidation of different physical/chemical phenomena. This article discusses the recent advances in the applications of computational methods for the analysis of electronic and thermal properties of MOFs based on the theoretical calculations of their properties like band gap, conductivity, thermal expansion coefficient, heat capacity, thermal conductivity, and entropy. This review article is thus expected to help researchers in related research areas explore different simulation tools for prediction and verification of MOF-related experimental data. (C) 2019 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved. | en_US |
dc.description.sponsorship | Shashank Sundriyal and Harmeet Kaur thank the University Grant Commission, India (UGC) for their research fellowships. The authors also thank the Director of CSIR-CSIO, Chandigarh. The financial support from CSIR, India through project grant MLP-023 is gratefully acknowledged. KHK acknowledges support made in part by grants from the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (Grant No: 2016R1E1A1A01940995). | en_US |
dc.language.iso | en | en_US |
dc.publisher | ELSEVIER SCIENCE INC | en_US |
dc.subject | Metal-organic frameworks | en_US |
dc.subject | Theoretical studies | en_US |
dc.subject | Computational methods | en_US |
dc.subject | Simulation | en_US |
dc.subject | Electronic properties | en_US |
dc.subject | Density functional theory | en_US |
dc.title | Theoretical prediction of thermal and electronic properties of metal-organic frameworks | en_US |
dc.type | Article | en_US |
dc.relation.volume | 80 | - |
dc.identifier.doi | 10.1016/j.jiec.2019.07.041 | - |
dc.relation.page | 136-151 | - |
dc.relation.journal | JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY | - |
dc.contributor.googleauthor | Kaur, Harmeet | - |
dc.contributor.googleauthor | Sundriyal, Shashank | - |
dc.contributor.googleauthor | Kumar, Virendra | - |
dc.contributor.googleauthor | Sharma, Amit L. | - |
dc.contributor.googleauthor | Kim, Ki-Hyun | - |
dc.contributor.googleauthor | Wang, Bo | - |
dc.contributor.googleauthor | Deep, Akash | - |
dc.relation.code | 2019040012 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF ENGINEERING[S] | - |
dc.sector.department | DEPARTMENT OF CIVIL AND ENVIRONMENTAL ENGINEERING | - |
dc.identifier.pid | kkim61 | - |
dc.identifier.researcherID | I-8499-2018 | - |
dc.identifier.orcid | https://orcid.org/0000-0003-0487-4242 | - |
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