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2. Double lattice potential for molecular dynamics simulation of silicon with demonstrated validity

Author

Zhang, Hui, Wei, Chongyang, Liu, Zhongwu, Zhong, Xichun, Jiao, Dongling, Qiu, Wanqi, and Yu, Hongya

Subjects
Condensed Matter - Materials Science, Physics - Chemical Physics
Abstract

To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD simulation, the Tersoff potential, the Stillinger and Weber (SW) potential, the environment-dependent interatomic (EDI) potential, the charge optimized many-body (COMB) potential, and the modified embedded-atom (MEAM) potential have been also employed for comparison. The crystal lattice of simulated silicon system is identified by calculating the distribution functions of the distances between the atoms and the angles between the lines linking an atom with its nearest neighbors. The results are also compared with the perfect silicon crystal. The crystal lattice, the crystallization temperature, and elastic constants have been calculated from MD simulations using above potentials. The results show that the systems with modified Tersoff, SW, EDI, COMB, and MEAM potentials could not exhibit the diamond structure and only the DL potential gives diamond lattice. The ground state for DL potential is the wurtzite structure, and the metastable state formed during rapid cooling is the cubic diamond structure. The physical parameters obtained from the simulation with DL potential are in agreement with the experiment results. This work indicated that only DL potential is valid for MD simulation of silicon crystal among above various potentials., Comment: 8 pages,7 figures

Published
2020

5. The Use of Multiple Primary Outcomes in Randomized Controlled Trials of Chinese Herbal Medicine

Author

Hu, Jing, Feng, Shuo, Zhang, Xiaoli, Zhang, Huina, Ha, Yanxiang, Wei, Chongyang, Wang, Xuejiao, Zhang, Rui, Liao, Xing, and Li, Bo

Subjects
Article Subject
Abstract

Background. Multiple primary outcomes are commonly used in randomized controlled trials (RCTs) of Chinese herbal medicine (CHM). Analysis and interpretation of the results of CHM RCTs with many outcomes are not clear. No previous studies have systematically assessed the use of multiple primary outcomes in this area. This study aimed to assess the reporting of multiple primary outcomes and the statistical methods used to adjust multiplicity in RCTs of CHM. Methods. Search for RCTs of CHM published in English between January 2010 and December 2019 in MEDLINE, EMBASE, and the Cochrane Central Register of Controlled Trials (CENTRAL) was undertaken. We randomly selected 20% of the included RCTs as the analyzing sample of this study. The number of multiple primary outcomes, the methods used to adjust the multiplicity in statistical analysis and sample size estimate, and the trial information were collected. For RCTs that adopted multiple primary outcomes without the multiplicity adjustment, we used Bonferroni correction to adjust. Results. 227 CHM RCTs were included in our study. 92 (40.5%) failed to report what their primary outcome was. Of 135 (59.5%) RCTs that reported primary outcome, 93 (68.9%) reported one and 42 (31.1%) reported more than one primary outcome (range 2–5). Of 42 RCTs that reported multiple primary outcomes, only 5 adjusted for multiple outcomes. If multiplicity had been accounted for using Bonferroni correction, 10 (37.0%) RCTs that reported a significant result had demonstrated a nonsignificant result, giving the adjusted P value. Only one of the 42 RCTs calculated sample size based on multiple primary outcomes. Adopting multiple primary outcomes showed a slow growth trend with the publication year. The proportion of primary outcome reported explicitly in RCTs was different in terms of the nationality of the first author (P=0.004), in which mainland China has the lowest proportion (55.8%). The highest percentage of the studies with primary outcome reporting explicitation was mental and behavioural disorders (83.3%), and the most frequently adopting multiple primary outcomes were studies on the disease of the nervous system (66.7%). The percentage of reporting primary outcome explicitly was associated with sample size (P

Published
2021
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9. A Novel Bioavailable BH3 Mimetic Efficiently Inhibits Colon Cancer via Cascade Effects of Mitochondria

Author

Wang, Xuefeng, primary, Zhang, Chen, additional, Yan, Xiangming, additional, Lan, Bin, additional, Wang, Jianyong, additional, Wei, Chongyang, additional, Cao, Xingxin, additional, Wang, Renxiao, additional, Yao, Jianhua, additional, Zhou, Tao, additional, Zhou, Mi, additional, Liu, Qiaoling, additional, Jiang, Biao, additional, Jiang, Pengfei, additional, Kesari, Santosh, additional, Lin, Xinjian, additional, and Guo, Fang, additional

Published
2016
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