Kai Zhong

Hainan University

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James A. Kaduk

North Central College

Thomas N. Blanton

International Centre for Diffraction Data

Amy M. Gindhart

International Centre for Diffraction Data

T. G. Fawcett

International Centre for Diffraction Data

Chaoyang Zhang

China Academy of Engineering Physics

姚

姚建铨

Tianjin University

Matthew R. Suchomel

Institut de Chimie de la Matière Condensée de Bordeaux

Cyrus E. Crowder

Dow Chemical (United States)

Wang Peng

Renmin University of China

徐

徐德刚

Tianjin University

Cooperative Institutions

Chinese Academy of Sciences

China Academy of Engineering Physics

University of Science and Technology of China

Shanghai Jiao Tong University

Southwest Petroleum University

National Institute of Standards and Technology

International Centre for Diffraction Data

Hainan University

Guangxi University

Material Measurement Laboratory

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Trigger linkage mechanism: Two or multiple steps initiate the spontaneous decay of energetic materials

Energetic Materials Frontiers (2022)

Ying Xiong Kai Zhong Chaoyang Zhang

The trigger linkage mechanism is usually employed to describe the spontaneous decay of energetic materials (EMs) when they are sufficiently stimulated. Based on this mechanism, large numbers of correlations between sensitivity and the strength of the weakest bond have been established. As an important aspect of the trigger linkage mechanism, it is necessary to clarify whether the trigger linkage mechanism proceeds along the one-step-reaction mechanism (OSRM) or the two-or-multiple-step-reaction mechanism (TMSRM). Based on a series of molecular dynamics simulations of the thermal decay of gaseous and solid EMs, this study confirms that the cleavage of the weakest bond alone is insufficient to initiate the spontaneous decay of EMs even though it usually takes place as the first step. The spontaneous decomposition occurs always later than the first cleavage of the trigger linkage and requires additional energy besides the bond dissociation energy, indicating that the trigger linkage mechanism proceeds along the TMSRM rather than the OSRM. This partly accounts for the roughness of many OSRM-based theories and methods for assessing the chemical stability of EMs, which are expected to be much improved since not only the first cleavage of the weakest bond but also a further step should be sufficiently considered as a true rate-determining step with increasingly strengthened computation capacity.

Linkage (software)

Bond cleavage

10.1016/j.enmf.2022.01.003

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AN EXPERIMENT STUDY ON THE ACOUSTIC CHARACTERISTICS OF PORES AND FRACTURES IN ROCK SAMPLES

Experimental Petroleum Geology (2002)

Kai Zhong

To investigate the pores and fractures of rock samples from the reserviors of Changqing gasfield, the Pwave ultrasonic data with the samples were measured.Much useful information about the inner structure of the samples can be learned from P waves penetrated them.Based on the synthetic analysis of kinematic (such as wave velocity) and dynamic (such as waveform,spectrum) characteristics, qualitative or semiquantitative information about pores and fractures in samples can be determined. Firstly, the existence of pores and fractures makes wave velocity lower, and it is much more obvious for fractures especially those without being fully filled.Secondly, the waveform of samples with pores and fractures shows certain weak break, low amplitude and acoustic attenuation, but wellfilled pores have few infleunce on them.Lastly, the influence of pores and fractures on spetrum can be indicated by different filtration of high, middle and low frequency spectrum. Besides, samples with pores and fractures obviously appear velocity anisotropy.

Frequency spectrum

S-wave

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CCDC 1430505: Experimental Crystal Structure Determination

The Cambridge Structural Database (2015)

James A. Kaduk Kai Zhong Thomas N. Blanton

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/cc1k0kbg

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Enhanced shockwave-absorption ability of the molecular disorder rooting for the reactivity elevation of energetic materials

Energetic Materials Frontiers (2020)

Kai Zhong Ying Xiong Jian Liu Chaoyang Zhang

It is universally believed that the molecular disorder possesses a high reactivity compared to the molecular order and can start the ignition of shocked energetic materials (EMs) from defects, interfaces, and surfaces. However, the origin of this high reactivity is still not fully understood. To this end, this study performs a series of simulations of reactive molecular dynamics on a solid model and a liquid model of 1,3,5-trinitro-1,3,5-triazinane (RDX), which are the representatives of ordered and disordered energetic molecules with ReaxFF potentials, respectively. A total of five heating conditions and three shock conditions are considered. The high reactivity of the molecular disorder in liquid RDX is remarkably discriminated under shock, with the discrimination degree depending on shock strength, followed by adiabatic heating. This high reactivity is attributed to the increase in internal energy induced by stronger shock, which is originated from a high shockwave-absorption ability of the liquid RDX with amorphous structures compared to the solid RDX with ordered structures. Therefore, the high shockwave-absorption ability is just the root of the high reactivity of molecular disorder in defected EMs and usually starts the ignition. Thereby, for the first time, the high reactivity of molecular disorder in shocked EMs can be well understood through its high shockwave-absorption ability.

Reactivity

10.1016/j.enmf.2020.09.003

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霍家后人有资格起诉《霍元甲》制作方吗？

Kai Zhong

据新浪网2月19日的报道，由于霍元甲的后人认为近期上演的贺岁大片《霍元甲》中大量情节严重失实，且其要求李连杰与制片方予以澄清并给霍家一个交代的要求未获回应，霍家后人愤而决定“通过法律手段讨个说法”。霍家后人为此还专门委托了律师处理相关法律事务……之所以要这么做，是因为霍家后人认为电影《霍元甲》情节严重失实，“不仅对霍元甲这样一位中国近代史上的民族英雄是极大的歪曲和伤害，

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Effects of Particle Morphology on the Antibiofouling Performance of Silver Embedded Polysulfone Membranes and Rate of Silver Leaching

Industrial & Engineering Chemistry Research (2017)

Meng Hu Kai Zhong Yujia Liang Sheryl H. Ehrman Baoxia Mi

Herein we report the effects of particle morphology on the antibiofouling performance and silver leaching of silver embedded polysulfone (PSf) membranes. Composite PSf membranes were incorporated with three silver particles with different size and shape: microparticle (mAg), nanoparticle (npAg), and nanowire (nwAg). Biofouling of a control and Ag-embedded PSf membranes were monitored in a direct observation system, and bacterial antiadhesive property was observed only with membranes incorporated with nanoscale Ag particles, i.e., npAg and nwAg. Ag leaching experiments indicate that Ag release from composite membrane during filtration did not corroborate with Ag dissolution, suggesting liberation of whole Ag particles. mAg-PSf registered the highest Ag release despite the slowest dissolution kinetics of mAg, which accounted for its lack of antiadhesion property despite similar antimicrobial activities. Overall, the study highlights the role of particle morphology in regulating Ag leaching and thus in controlling antibiofouling performance for Ag-embedded membranes.

Polysulfone

Biofouling

Silver nanoparticle

10.1021/acs.iecr.6b04934

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一叶知秋：情感语调信息具有同业溢出效应吗？——来自业绩说明会文本分析的证据

Cai-jing yanjiu (2021)

Kai Zhong 董晓丹彭雯陈战光

文章基于业绩说明会的文本分析，考察了管理层情感语调信息是否具有同业溢出效应。研究发现，管理层净正面语调与同业公司股票超额回报显著正相关；区分正面和负面语调之后，同业公司股价对负面语调的反应更加强烈。这表明管理层情感语调具有外部性，蕴含更多行业前景信息，且投资者更加重视其中的负面信息。此外，共同分析师跟踪、股价同步性越强以及龙头公司行业地位越高，管理层情感语调的同业溢出效应越强；当管理层情感语调与财务信息相互印证时，同业溢出效应更加显著。文章研究表明，业绩说明会情感语调能够为同业公司投资者提供增量信息，降低信息获取成本与投资不确定性，提升投资决策效率；同时，业绩说明会这种信息披露方式有助于塑造良好的市场信息环境，对于加强信息披露监管具有一定借鉴意义。

10.16538/j.cnki.jfe.20201015.102

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Powder X-ray diffraction of darunavir ethanolate, C₂₇H₃₇N₃O₇S(C₂H₅OH)

Powder Diffraction (2015)

James A. Kaduk Kai Zhong Thomas N. Blanton Amy M. Gindhart T. G. Fawcett

An abstract is not available for this content so a preview has been provided. Please use the Get access link above for information on how to access this content.

Darunavir

Content (measure theory)

Powder Diffraction

10.1017/s0885715615000536

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Review of the decomposition and energy release mechanisms of novel energetic materials

Chemical Engineering Journal (2024)

Kai Zhong Chaoyang Zhang

Energetic material

10.1016/j.cej.2024.149202

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Crystal structure of levalbuterol hydrochloride polymorph A (Xopenex), C₁₃H₂₂NO₃Cl

Powder Diffraction (2015)

James A. Kaduk Kai Zhong Thomas N. Blanton Stacy Gates-Rector

The crystal structure of levalbuterol hydrochloride polymorph A has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Levalbuterol hydrochloride polymorph A crystallizes in space group P 2 1 (#4) with a = 8.499 352(15), b = 6.511 726(13), c = 13.182 256(25) Å, β = 102.1157(2)°, V = 713.327(2) Å 3 , and Z = 2. The most prominent feature of the structure is the two different sorts of hydrogen bonds. Both of the ammonium hydrogens and O17–H40 act as donors to Cl18. The graph sets are C 1,2(4) and C 1,2(7). The result is a zig-zag chain parallel to the b -axis. The two hydroxy groups at the phenyl end of the molecule form another set of chains, both with graph set C 1,1(6), also resulting in a chain parallel to the b -axis. The bulk of the molecule connects these chains in the (101) plane to form a three-dimensional network. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1494.

Hydrochloride

Powder Diffraction

10.1017/s0885715615000172

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