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Wu Qiyang Huang Tianyang Xia Songyan Otto Frank Lee Tzong-Yi Huang Hsien-Da Chiang Ying-Chih 《Journal of computer-aided molecular design》2022,36(7):537-547
Journal of Computer-Aided Molecular Design - When employing molecular dynamics (MD) simulations for computer-aided drug design, the quality of the used force fields is highly important. Here we... 相似文献
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Hu Yinlong Hua Tianyang Chen Michael Z. Q. Shi Shang Sun Yonghui 《Nonlinear dynamics》2021,105(1):99-112
Nonlinear Dynamics - In this paper, the instability of semi-active control systems caused by the utilization of semi-active inerters is analyzed. The purpose of this study is to demonstrate the... 相似文献
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Tianyang Li Christophe Rehmet Yan Cheng Yong Jin Yi Cheng 《Plasma Chemistry and Plasma Processing》2017,37(4):1033-1049
Methane pyrolysis via thermal plasma was investigated experimentally on a 2 kW DC arc plasma setup in argon atmosphere. Two widely applied methane pyrolysis profiles, i.e., pre-mixing methane and argon before fed into plasma torch, and injecting methane into pure argon plasma jet at torch outlet, were compared. Performances of methane pyrolysis regarding to methane conversion, acetylene selectivity, acetylene specific energy requirement (SER), and plasma stability were concluded. Results showed that pre-mixing methane and argon before fed into plasma torch would be efficient in converting methane and acetylene production, with higher conversion of methane and lower SER to acetylene at a given specific energy. Also, methane in arc zone would cause periodic fluctuations of plasma voltage and power, which could be reduced by controlling methane fraction in feed. On the other hand, when methane was injected into argon plasma jet at torch outlet, the energy efficiency in converting methane and producing acetylene would be lower. And the plasma would barely participate in the reaction other than providing heat, but the erosion of electrode was much slower and slighter. It was also validated that the SER of acetylene was limited by the thermal loss of the setup due to size-effect of reactor. 相似文献
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We examine the connections between a novel class of multi-person stopping games with redistribution of payoffs and multi-dimensional reflected BSDEs in discrete- and continuous-time frameworks. Our goal is to provide an essential extension of classic results for two-player stopping games (Dynkin games) to the multi-player framework. We show the link between certain multi-period m-player stopping games and a new kind of m-dimensional reflected BSDEs. The existence and uniqueness of a solution to continuous-time reflected BSDEs are established. Continuous-time redistribution games are constructed with the help of reflected BSDEs and a characterization of the value of such stopping games is provided. 相似文献
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Formate and CO are competing products in the two-electron CO2 reduction reaction (2e CO2RR), and they are produced via *OCHO and *COOH intermediates, respectively. However, the factors governing CO/formate selectivity remain elusive, especially for metal–carbon–nitrogen (M–N–C) single-atom catalysts (SACs), most of which produce CO as their main product. Herein, we show computationally that the selectivity of M–N–C SACs is intrinsically associated with the CO2 adsorption mode by using bismuth (Bi) nanosheets and the Bi–N–C SAC as model catalysts. According to our results, the Bi–N–C SAC exhibits a strong thermodynamic preference toward *OCHO, but under working potentials, CO2 is preferentially chemisorbed first due to a charge accumulation effect, and subsequent protonation of chemisorbed CO2 to *COOH is kinetically much more favorable than formation of *OCHO. Consequently, the Bi–N–C SAC preferentially produces CO rather than formate. In contrast, the physisorption preference of CO2 on Bi nanosheets contributes to high formate selectivity. Remarkably, this CO2 adsorption-based mechanism also applies to other typical M–N–C SACs. This work not only resolves a long-standing puzzle in M–N–C SACs, but also presents simple, solid criteria (i.e., CO2 adsorption modes) for indicating CO/formate selectivity, which help strategic development of high-performance CO2RR catalysts.This report discloses a nontrivial role of the CO2 adsorption mode in governing the CO/formate selectivity of single-atom catalysts towards two-electron CO2 reduction. 相似文献
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Yanmei Peng Xianbao Cui Ying Zhang Tianyang Feng Zheng Tian Lexing Xue 《国际化学动力学杂志》2014,46(2):116-125
The kinetic behavior and chemical equilibria for the transesterification of methyl acetate with ethanol to ethyl acetate and methanol catalyzed by an ionic liquid 4‐(3‐methyl‐1‐imidazolio)‐1‐butanesulfonic acid hydrogen sulfate ([HSO3‐bmim]HSO4) were studied experimentally. The relationship of chemical equilibrium constants versus temperature was obtained from kinetic experimental data. The effects of temperature, initial molar ratio of ethanol to methyl acetate, and catalyst concentrations were investigated. Based on the reaction mechanism, an ideal homogeneous (IH) and two nonideal homogeneous models (NIH‐1, NIH‐2) were proposed to correlate the reaction kinetic data. The activity coefficient of the catalyst was considered in NIH‐2 but not in the NIH‐1 model. The nonideal homogeneous model NIH‐1 was the best model to describe the kinetics of the transesterification reaction, and the accuracy of the reaction kinetic model is not improved by considering the effects of catalyst on the activities of the reactants and products. 相似文献
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为了准确测定黄精中稀土元素的含量,采用电感耦合等离子体质谱(ICP-MS)法同时测定黄精中15种稀土元素(La、Ce、Pr、Nd、Pm、Sm、Eu、Gd、Tb、Dy、Ho、Er、Tm、Yb、Lu)的含量,进而绘制稀土元素指纹图谱,以稀土元素含量的平均值构建黄精稀土元素标准指纹图谱,作为鉴定黄精中药材的参考依据。黄精样品采用微波消解法处理后,通过在线引入内标溶液,采用ICP-MS法测定15种稀土元素的含量,采用OriginPro 2021绘制稀土元素指纹图谱和进行主成分分析,采用SPSS 26.0进行聚类分析。15种稀土元素的线性关系、重复性、精密度良好,平均加标回收率在97.0%~103.3%,相对标准偏差小于等于1.74%。黄精中Ce、La、Nd含量相对较高,Ce含量为53.02~2004.58 μg/kg,位居第一。聚类分析和主成分分析结果表明,样品聚为2类,同一产地的样品能够较好地聚在一起。黄精药材中15种稀土元素的指纹图谱具有相似的分布形态,具有较强的特征性和一致性,相似度均大于0.950。该方法操作简单,准确可靠,能满足实验分析要求,可为黄精的质量控制和药理研究提供参考;建立的指纹图谱可用于黄精的鉴别。 相似文献