资源类型

期刊论文 462

会议视频 17

会议专题 1

年份

2024 2

2023 21

2022 28

2021 32

2020 29

2019 23

2018 13

2017 17

2016 20

2015 14

2014 14

2013 19

2012 12

2011 29

2010 33

2009 30

2008 32

2007 38

2006 16

2005 12

展开 ︾

关键词

数值模拟 26

仿真 16

仿真技术 11

可视化仿真 4

计算机模拟 4

复杂系统 3

系统仿真 3

Agent 2

HLA/RTI 2

优化 2

力学模型 2

动态模拟 2

卫星 2

地铁火灾 2

建模仿真 2

模拟 2

模糊控制 2

绿色化工 2

能源 2

展开 ︾

检索范围：

排序： 展示方式：

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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：

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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    

HTML PDF 收藏

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

从系统仿真到领域仿真--仿真研究活动的扩展

2020年11月28日

会议视频

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 benzene transport in shoreline groundwater affected by tides under different

期刊论文

Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

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

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

期刊论文