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《化学科学与工程前沿(英文)》 2023年 第17卷 第3期 页码 347-357 doi: 10.1007/s11705-022-2246-z
关键词: reverse separation graphene membrane ethanol/water separation molecular simulation
Molecular simulation of the interaction mechanism between CodY protein and DNA in
Linchen Yuan, Hao Wu, Yue Zhao, Xiaoyu Qin, Yanni Li
《化学科学与工程前沿(英文)》 2019年 第13卷 第1期 页码 133-139 doi: 10.1007/s11705-018-1737-4
Molecular dynamics simulation of diffusivity
LIU Juanfang, ZENG Danling, LI Qin, GAO Hong
《能源前沿(英文)》 2008年 第2卷 第3期 页码 359-362 doi: 10.1007/s11708-008-0039-9
《机械工程前沿(英文)》 2021年 第16卷 第3期 页码 570-579 doi: 10.1007/s11465-021-0642-6
Molecular dynamics simulation on DNA translocating through MoS
Daohui Zhao, Huang Chen, Yuqing Wang, Bei Li, Chongxiong Duan, Zhixian Li, Libo Li
《化学科学与工程前沿(英文)》 2021年 第15卷 第4期 页码 922-934 doi: 10.1007/s11705-020-2004-z
关键词: DNA sequencing MoS2 molecular dynamics simulation nanopore ionic current
《环境科学与工程前沿(英文)》 2023年 第17卷 第11期 doi: 10.1007/s11783-023-1740-y
● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.
关键词: Fluorinated alcohol Carbon nanotube Molecular simulation Fluorine modified
Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,
《化学科学与工程前沿(英文)》 2010年 第4卷 第3期 页码 250-256 doi: 10.1007/s11705-009-0281-7
关键词: dynamic simulation molecular dynamic behavior molecule Adsorption Chromatography
Lin ZHANG, Yan SUN
《化学科学与工程前沿(英文)》 2013年 第7卷 第4期 页码 456-463 doi: 10.1007/s11705-013-1357-y
关键词: adsorption desorption irreversibility protein conformational transition molecular dynamics simulation
Advances in molecular dynamics simulation of ultra-precision machining of hard and brittle materials
Xiaoguang GUO,Qiang LI,Tao LIU,Renke KANG,Zhuji JIN,Dongming GUO
《机械工程前沿(英文)》 2017年 第12卷 第1期 页码 89-98 doi: 10.1007/s11465-017-0412-7
Hard and brittle materials, such as silicon, SiC, and optical glasses, are widely used in aerospace, military, integrated circuit, and other fields because of their excellent physical and chemical properties. However, these materials display poor machinability because of their hard and brittle properties. Damages such as surface micro-crack and subsurface damage often occur during machining of hard and brittle materials. Ultra-precision machining is widely used in processing hard and brittle materials to obtain nanoscale machining quality. However, the theoretical mechanism underlying this method remains unclear. This paper provides a review of present research on the molecular dynamics simulation of ultra-precision machining of hard and brittle materials. The future trends in this field are also discussed.
关键词: MD simulation ultra-precision machining hard and brittle materials machining mechanism review
Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He
《化学科学与工程前沿(英文)》 2018年 第12卷 第2期 页码 296-305 doi: 10.1007/s11705-018-1701-3
关键词: membrane vapor separation membrane process modeling process engineering free volume theory volatile organic compound
Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation
Fucheng GUO, Jiupeng ZHANG, Jianzhong PEI, Weisi MA, Zhuang HU, Yongsheng GUAN
《结构与土木工程前沿(英文)》 2020年 第14卷 第2期 页码 435-445 doi: 10.1007/s11709-019-0603-x
关键词: rubber asphalt compatibility rubber content molecular dynamics simulation
Molecular dynamic simulation on the conformation of mouse muscle type nAChR
Shengai SUN, Rilei YU, Yanhui ZHANG, Yanni LI,
《化学科学与工程前沿(英文)》 2010年 第4卷 第3期 页码 348-352 doi: 10.1007/s11705-009-0284-4
关键词: pentameric hydrophilic Tyr127 cryoelectron microscopic conformation
Yang Zhou, Phillip Choi
《化学科学与工程前沿(英文)》 2017年 第11卷 第3期 页码 440-447 doi: 10.1007/s11705-017-1626-2
关键词: molecular dynamics simulation amphiphilic block copolymer free volume water diffusivity fujita model
《机械工程前沿(英文)》 2023年 第18卷 第1期 doi: 10.1007/s11465-022-0733-z
关键词: grinding minimum quantity lubrication carbon group nanofluid tribological mechanism
水泥基材料及其性能的分子模拟研究 Review
Ashraf A. Bahraq, Mohammed A. Al-Osta, Omar S. Baghabra Al-Amoudi, I.B. Obot,Mohammed Maslehuddin, Habib-ur-Rehman Ahmed, Tawfik A. Saleh
《工程(英文)》 2022年 第15卷 第8期 页码 165-178 doi: 10.1016/j.eng.2021.06.023
Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies. Calcium silicate hydrate (C–S–H), which is the principal binder phase in the hydrated cement, is responsible for the stiffness, strength, and durability of Portland cement concrete. To understand the mechanical and durability behavior of concrete, it is important to investigate the interactions of hydrated cement phases with other materials at the nanoscale. In this regard, the molecular simulation of cement-based materials is an effective approach to study the properties and interactions of the cement system at the fundamental scale. Recently, many studies have been published regarding atomistic simulations to investigate the cement phases to define/explain the microscopic physical and chemical properties, thereby improving the macroscopic performance of hardened binders. The research in molecular simulation of cementitious systems involves researchers with multidisciplinary backgrounds, mainly in two areas: ① cement chemistry, where the hydration reactions govern most of the chemical and physical properties at the atomic scale; and ② computational materials science and engineering, where the bottom-up approach is required. The latter approach is still in its infancy, and as such, a study of the prevailing knowledge is useful, namely through an exhaustive literature review. This state-of-the-art report provides a comprehensive survey on studies that were conducted in this area and cites the important findings.
关键词: Atomistic simulation Molecular dynamics Cement phases Hydration products Nanoengineering
标题 作者 时间 类型 操作
Mechanism of ethanol/water reverse separation through a functional graphene membrane: a molecular simulation
期刊论文
Molecular simulation of the interaction mechanism between CodY protein and DNA in
Linchen Yuan, Hao Wu, Yue Zhao, Xiaoyu Qin, Yanni Li
期刊论文
Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFF moleculardynamics simulation
期刊论文
Molecular dynamics simulation on DNA translocating through MoS
Daohui Zhao, Huang Chen, Yuqing Wang, Bei Li, Chongxiong Duan, Zhixian Li, Libo Li
期刊论文
Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular
期刊论文
Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation
Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,
期刊论文
Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics
Lin ZHANG, Yan SUN
期刊论文
Advances in molecular dynamics simulation of ultra-precision machining of hard and brittle materials
Xiaoguang GUO,Qiang LI,Tao LIU,Renke KANG,Zhuji JIN,Dongming GUO
期刊论文
Integration of molecular dynamic simulation and free volume theory for modeling membrane VOC/gas separation
Bo Chen, Yan Dai, Xuehua Ruan, Yuan Xi, Gaohong He
期刊论文
Evaluation of the compatibility between rubber and asphalt based on molecular dynamics simulation
Fucheng GUO, Jiupeng ZHANG, Jianzhong PEI, Weisi MA, Zhuang HU, Yongsheng GUAN
期刊论文
Molecular dynamic simulation on the conformation of mouse muscle type nAChR
Shengai SUN, Rilei YU, Yanhui ZHANG, Yanni LI,
期刊论文
Molecular dynamics study of water diffusion in an amphiphilic block copolymer with large difference in
Yang Zhou, Phillip Choi
期刊论文
mechanism of carbon group nanofluids on grinding interface under minimum quantity lubrication based on moleculardynamic simulation
期刊论文