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Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFFmolecular dynamics simulation

《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

摘要： The interfacial wear between silicon and amorphous silica in water environment is critical in numerous applications. However, the understanding regarding the micro dynamic process is still unclear due to the limitations of apparatus. Herein, reactive force field simulations are utilized to study the interfacial process between silicon and amorphous silica in water environment, exploring the removal and damage mechanism caused by pressure, velocity, and humidity. Moreover, the reasons for high removal rate under high pressure and high velocity are elucidated from an atomic perspective. Simulation results show that the substrate is highly passivated under high humidity, and the passivation layer could alleviate the contact between the abrasive and the substrate, thus reducing the damage and wear. In addition to more Si-O-Si bridge bonds formed between the abrasive and the substrate, new removal pathways such as multibridge bonds and chain removal appear under high pressure, which cause higher removal rate and severer damage. At a higher velocity, the abrasive can induce extended tribochemical reactions and form more interfacial Si-O-Si bridge bonds, hence increasing removal rate. These results reveal the internal cause of the discrepancy in damage and removal rate under different conditions from an atomic level.

关键词： silicon     ReaxFF     molecular dynamics     friction     damage    

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Atomistic simulations of plasma catalytic processes

Erik C. Neyts

《化学科学与工程前沿（英文）》 2018年 第12卷 第1期   页码 145-154 doi: 10.1007/s11705-017-1674-7

摘要： There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

关键词： atomic scale simulation     plasma-catalyst    

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Atomistic characterization of binding modes and affinity of peptide inhibitors to amyloid-

Fufeng LIU,Wenjie DU,Yan SUN,Jie ZHENG,Xiaoyan DONG

《化学科学与工程前沿（英文）》 2014年 第8卷 第4期   页码 433-444 doi: 10.1007/s11705-014-1454-6

摘要： The aggregation of amyloid -protein (A ) is tightly linked to the pathogenesis of Alzheimer’s disease. Previous studies have found that three peptide inhibitors (i.e., KLVFF, VVIA, and LPFFD) can inhibit A aggregation and alleviate A -induced neurotoxicity. However, atomic details of binding modes and binding affinities between these peptide inhibitors and A have not been revealed. Here, using molecular dynamics simulations and molecular mechanics Poisson Boltzmann surface area (MM/PBSA) analysis, we examined the effect of three peptide inhibitors (KLVFF, VVIA, and LPFFD) on their sequence-specific interactions with A and the molecular basis of their inhibition. All inhibitors exhibit varied binding affinity to A , in which KLVFF has the highest binding affinity, whereas LPFFD has the least. MM/PBSA analysis further revealed that different peptide inhibitors have different modes of interaction with A , consequently hotspot binding residues, and underlying driving forces. Specific residue-based interactions between inhibitors and A were determined and compared for illustrating different binding and inhibition mechanisms. This work provides structure-based binding information for further modification and optimization of these three peptide inhibitors to enhance their binding and inhibitory abilities against A aggregation.

关键词： Alzheimer’s disease     amyloid β-protein     peptide inhibitors     protein-protein interaction     molecular dynamics simulation    

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Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding

《结构与土木工程前沿（英文）》 2021年 第15卷 第5期   页码 1261-1276 doi: 10.1007/s11709-021-0761-5

摘要： To reveal the potential influence of styrene-butadiene-styrene (SBS) polymer modification on the anti-aging performance of asphalt, and its mechanism, we explored the aging characteristics of base asphalt and SBS-modified asphalt by reaction force field (ReaxFF) and classical molecular dynamics simulations. The results illustrate that the SBS asphalt is more susceptible to oxidative aging than the base asphalt under oxygen-deficient conditions due to the presence of unsaturated C=C bonds in the SBS polymer. In the case of sufficient oxygen, the SBS polymer inhibits the oxidation of asphalt by restraining the diffusion of asphalt molecules. Compared with the base asphalt, the SBS asphalt exhibits a higher degree of oxidation at the early stage of pavement service and a lower degree of oxidation in the long run. In addition, SBS polymer degrades into small blocks during aging, thus counteracting the hardening of aged asphalt and partially restoring its low-temperature cracking resistance.

关键词： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

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Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 257-262 doi: 10.1007/s11705-009-0270-x

摘要： In this research, molecular dynamics (MD)simulations were used to study the transport properties of small gas molecules in the butadiene-styrene copolymer(SBR). The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field was applied. The diffusion coefficients were obtained from MD (NVT ensemble) and the relationship between gas permeability; the chemical structure and free volume of butadiene-styrene copolymer were investigated. The results indicated that the diffusion coefficient of oxygen declined with increasing styrene content. The fraction of free volume (FFV) in butadiene-styrene copolymer was calculated. It was concluded that diffusion coefficient increased as the FFV increases, which is in accordance with the analysis of the small molecular hop through the free volume in polymer matrix. Subsequently, the glass transition temperatures of these copolymers were calculated by MD. The result showed that the glass transition temperature increased with increasing styrene content in polymer.

关键词： diffusion     atomistic simulation     permeability     chemical structure     relationship    

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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

摘要：

由于存在不同形态的多尺度相，水化水泥是复杂的复合系统之一。水合硅酸钙（C-S-H）是水化水泥中的主要黏结相，它决定了硅酸盐水泥混凝土的刚度、强度和耐久性。了解混凝土的力学和耐久行为对于研究水化水泥相与其他材料在纳米尺度上的相互作用非常重要。在这方面，水泥基材料的分子模拟是在基本尺度上研究水泥体系性能和相互作用的有效途径。近来，许多关于原子模拟的研究已经发表，用研究水泥相的方式来定义/解释微观物理和化学性质，从而改善硬化黏合剂的宏观性能。水泥体系分子模拟的研究涉及多学科背景的研究人员，主要集中在两个领域：①水泥化学，其中，在原子规模上水化反应控制大部分化学和物理性质；②计算材料科学与工程，这需要自下而上的方法。后一种方法仍处于起步阶段，因此，对现有知识进行研究是有意义的，即通过详尽地回顾文献。本文对在该领域进行的研究进行了全面调查，并引用了其中的重要发现。

关键词： 原子模拟     分子动力学     水泥相     水化产物     纳米工程    

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Atomistic simulations for adsorption and separation of flue gas in MFI zeolite and MFI/MCM-41 micro/mesoporous

Shengchi ZHUO, Yongmin HUANG, Jun HU, Honglai LIU

《化学科学与工程前沿（英文）》 2011年 第5卷 第2期   页码 264-273 doi: 10.1007/s11705-010-1007-6

摘要： Adsorption of pure CO and N and separation of CO /N mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomistic simulations. Fully atomistic models of MFI and MFI/MCM-41 are constructed and characterized. A bimodal pore size distribution is observed in MFI/MCM-41 from simulated small- and broad-angle X-ray diffraction patterns. The density of MFI/MCM-41 is lower than MFI, while its free volume and specific surface area are greater than MFI due to the presence of mesopores. CO is preferentially adsorbed than N , and thus, the loading and isosteric heat of CO are greater than N in both MFI and MFI/MCM-41. CO isotherm in MFI/MCM-41 is similar to that in MFI at low pressures, but resembles that in MCM-41 at high pressures. N shows similar amount of loading in MFI, MCM-41 and MFI/MCM-41. The selectivity of CO over N in the three adsorbents decreases in the order of MFI>MFI/MCM-41>MCM-41. With increasing pressure, the selectivity increases in MFI and MFI/MCM-41, but decreases in MCM-41. The self-diffusivity of CO and N in MFI decreases as loading increases, while in MFI/MCM-41, it first increases and then drops.

关键词： adsorption     diffusion     CO2     flue gas     zeolite     micro/mesoporous composite    

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仿真技术发展及应用

王子才

《中国工程科学》 2003年 第5卷 第2期   页码 40-44

摘要：

从仿真技术的发展、成熟、再发展的观点论述了它的发展过程。介绍了仿真技术在国民经济各个领域中的应用。分析了国内外仿真技术水平及现状，展望了仿真技术的发展趋势。

关键词： 仿真技术     系统仿真     半实物仿真     分布交互仿真    

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Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

《能源前沿（英文）》 2009年 第3卷 第4期   页码 396-401 doi: 10.1007/s11708-009-0049-2

摘要： Numerical simulations of flowing and boiling in micro channels are presented, including the modeling of bubble dynamics of nucleate boiling, and a description of the interface of two phases with the volume-of-fluid (VOF). The two calculated cases are compared with related experimental data in literature. Some simulated results are found corresponding well to the experimental data. The simulated results also show the details of 3-dimensional heat transfer and the flow in micro channels, which are helpful to the investigation of the mechanism of two-phase heat transfer and flow in micro channels.

关键词： volume-of-fluid (VOF)     micro channel     nucleate boiling     bubble dynamics     simulation    

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Numerical simulation of benzene transport in shoreline groundwater affected by tides under different

《环境科学与工程前沿（英文）》 2022年 第16卷 第5期 doi: 10.1007/s11783-022-1540-9

摘要：

● An approach for assessing the transport of benzene on the beach was proposed.

关键词： Numerical simulation     Benzene     Transport and fate     Shoreline     Groundwater     Tide    

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Mechanism of ethanol/water reverse separation through a functional graphene membrane: a molecular simulation

《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

摘要： Reverse-selective membranes have attracted considerable interest for bioethanol production. However, to date, the reverse-separation performance of ethanol/water is poor and the separation mechanism is unclear. Graphene-based membranes with tunable apertures and functional groups have shown substantial potential for use in molecular separation. Using molecular dynamics simulations, for the first time, we reveal two-way selectivity in ethanol/water separation through functional graphene membranes. Pristine graphene (PG) exhibits reverse-selective behavior with higher ethanol fluxes than water, resulting from the preferential adsorption for ethanol. Color flow mappings show that this ethanol-permselective process is initiated by the presence of ethanol-enriched and water-barren pores; this has not been reported in previous studies. In contrast, water molecules are preferred for hydroxylated graphene membranes because of the synergistic effects of molecular sieving and functional-group attraction. A simulation of the operando condition shows that the PG membrane with an aperture size of 3.8 Å achieves good separation performance, with an ethanol/water separation factor of 34 and a flux value of 69.3 kg∙m‒2∙h‒1∙bar‒1. This study provides new insights into the reverse-selective mechanism of porous graphene membranes and a new avenue for efficient biofuel production.

关键词： reverse separation     graphene membrane     ethanol/water separation     molecular simulation    

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CFD simulation on membrane distillation of NaCl solution

Zhaoguang XU, Yanqiu PAN, Yalan YU

《化学科学与工程前沿（英文）》 2009年 第3卷 第3期   页码 293-297 doi: 10.1007/s11705-009-0204-7

摘要： A computational fluid dynamics (CFD) simulation that coupled an established heat and mass transfer model was carried out for the air-gap membrane distillation (AGMD) of NaCl solution to predict mass and heat behaviors of the process. The effects of temperature and flowrate on fluxes were first simulated and compared with available experimental data to verify the approach. The profiles of temperature, temperature polarization factor, and mass flux adjacent to the tubular carbon membrane surface were then examined under different feed Reynolds number in the computational domain. Results show that the temperature polarization phenomena can be reduced, and mass flux can be enhanced with increase in the feed Reynolds number.

关键词： membrane distillation     computational fluid dynamics (CFD) simulation     temperature polarization     carbon membrane    

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Numerical simulation of multi-body floating piers to investigate pontoon stability

Mostafa Shahrabi, Khosrow Bargi

《结构与土木工程前沿（英文）》 2013年 第7卷 第3期   页码 325-331 doi: 10.1007/s11709-013-0209-7

摘要： The objective of this study is to develop a procedure to analyze the motions of a floating pier comprised of several pontoons that are modeled as rigid bodies and connected to each other by flexible and rigid connectors. Recently, the use offloating piers has increased because of their advantages, such as faster and higher-quality construction, seismic force isolation for a full-scale mooring system, low dependence on local soil conditions and tides, ability to relocate or reconfigure the pier modules during the operation period and 75-100 years of repair-free service. A floating pier consists of a pier, access bridge, mooring system and fender system, each of which comes in many variations to suit different usages and construction considerations. The typical loads used in the design of these piers are dead loads, live loads, mooring loads, fender loads and environmental loads induced by wind, currents and waves. For numerical simulation, three types of piers are used: passenger piers, light-cargo piers and semi-heavy-cargo piers. The selected piers consist of several large pontoons joined by pivots and have a pile-based mooring system. These piers are modeled by SAP2000software as two-dimensional frames that are linked together. As the first step, each type of pier is subjected to loading, and its general behavior is assessed. According to this behavior, the major load combinations are described for the design of piers and analyzed to determine the behavior of the modules. Lastly, according to the analysis results and the safe use and stability considerations, such as the maximum draft and longitudinal gradient, the dimensions of each module in each pier type are presented.

关键词： coastal structures     numerical simulation     floating pier     rigid pontoons     stability    

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Dynamic simulation based optimized design method of concrete production system for RCC dam

ZHAO Chunju, ZHOU Yihong

《结构与土木工程前沿（英文）》 2007年 第1卷 第4期   页码 405-410 doi: 10.1007/s11709-007-0055-6

摘要： The construction system of roller compacted concrete (RCC) dam is running according to a series of connected procedures which are highly impacted and interacted consisting with the resource level. Therefore, a dynamic simulation mode

关键词： interacted     dynamic simulation     construction     resource     RCC    

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Fault simulation of boiler heating surface ash deposition in a power plant system

Weiwei ZHANG, Huisheng ZHANG, Ming SU

《能源前沿（英文）》 2011年 第5卷 第4期   页码 435-443 doi: 10.1007/s11708-011-0162-x

摘要： The simulation model of a power generation system was developed based on EASY5 simulation platform. The performances of the power plant under the conditions of the furnace slagging and ash deposition of the heating surfaces in the boiler were simulated. The results show that the simulation model can reasonably reflect the characteristics of the power plant when each component is under fault conditions. Through fault simulation, the change of the performance parameters can be obtained, which can be used in fault diagnosis system as the diagnosis criterion for expert system.

关键词： boiler     slagging     ash deposition     fault simulation    

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标题 作者 时间 类型 操作

Atomistic understanding of interfacial processing mechanism of silicon in water environment: A ReaxFFmolecular dynamics simulation

期刊论文

Atomistic simulations of plasma catalytic processes

Erik C. Neyts

期刊论文

Atomistic characterization of binding modes and affinity of peptide inhibitors to amyloid-

Fufeng LIU,Wenjie DU,Yan SUN,Jie ZHENG,Xiaoyan DONG

期刊论文

Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt: An atomistic understanding

期刊论文

Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

Hailu LIU, Xuejia DING, Jun YI, Liqun ZHANG, Sizhu WU,

期刊论文

水泥基材料及其性能的分子模拟研究

Ashraf A. Bahraq, Mohammed A. Al-Osta, Omar S. Baghabra Al-Amoudi, I.B. Obot,Mohammed Maslehuddin, Habib-ur-Rehman Ahmed, Tawfik A. Saleh

期刊论文

Atomistic simulations for adsorption and separation of flue gas in MFI zeolite and MFI/MCM-41 micro/mesoporous

Shengchi ZHUO, Yongmin HUANG, Jun HU, Honglai LIU

期刊论文

仿真技术发展及应用

王子才

期刊论文

Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

期刊论文

Numerical simulation of benzene transport in shoreline groundwater affected by tides under different

期刊论文

Mechanism of ethanol/water reverse separation through a functional graphene membrane: a molecular simulation

期刊论文

CFD simulation on membrane distillation of NaCl solution

Zhaoguang XU, Yanqiu PAN, Yalan YU

期刊论文

Numerical simulation of multi-body floating piers to investigate pontoon stability

Mostafa Shahrabi, Khosrow Bargi

期刊论文

Dynamic simulation based optimized design method of concrete production system for RCC dam

ZHAO Chunju, ZHOU Yihong

期刊论文

Fault simulation of boiler heating surface ash deposition in a power plant system

Weiwei ZHANG, Huisheng ZHANG, Ming SU

期刊论文