Resource Type

Journal Article 462

Year

2024 2

2023 21

2022 24

2021 25

2020 22

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

open ︾

Keywords

numerical simulation 70

simulation 63

dynamic simulation 10

Simulation 9

Numerical simulation 8

computer simulation 6

molecular dynamics simulation 6

CFD simulation 5

experiment 5

modeling 4

process simulation 4

visual simulation 4

CFD 3

CO2 capture 3

Molecular dynamics simulation 3

modeling and simulation 3

system simulation 3

Aspen Plus 2

Benzene 2

open ︾

Search scope:

排序： Display mode:

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

Frontiers of Mechanical Engineering 2021, Volume 16, Issue 3,   Pages 570-579 doi: 10.1007/s11465-021-0642-6

Abstract: Simulation results show that the substrate is highly passivated under high humidity, and the passivation

Keywords： silicon     ReaxFF     molecular dynamics     friction     damage    

HTML PDF Collect

Atomistic simulations of plasma catalytic processes

Erik C. Neyts

Frontiers of Chemical Science and Engineering 2018, Volume 12, Issue 1,   Pages 145-154 doi: 10.1007/s11705-017-1674-7

Abstract: 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.

Keywords： atomic scale simulation     plasma-catalyst    

HTML PDF Collect

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

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

Frontiers of Chemical Science and Engineering 2014, Volume 8, Issue 4,   Pages 433-444 doi: 10.1007/s11705-014-1454-6

Abstract: 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.

Keywords： disease     amyloid β-protein     peptide inhibitors     protein-protein interaction     molecular dynamics simulation    

HTML PDF Collect

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

Frontiers of Structural and Civil Engineering 2021, Volume 15, Issue 5,   Pages 1261-1276 doi: 10.1007/s11709-021-0761-5

Abstract: 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.

Keywords： SBS asphalt     oxidative aging     asphalt hardening     ReaxFF     molecular dynamics    

HTML PDF Collect

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

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

Frontiers of Chemical Science and Engineering 2010, Volume 4, Issue 3,   Pages 257-262 doi: 10.1007/s11705-009-0270-x

Abstract: The condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field

Keywords： diffusion     atomistic simulation     permeability     chemical structure     relationship    

HTML PDF Collect

Molecular Simulation of Cement-based Materials and Their Properties 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

Engineering 2022, Volume 15, Issue 8,   Pages 165-178 doi: 10.1016/j.eng.2021.06.023

Abstract: In this regard, the molecular simulation of cement-based materials is an effective approach to studyRecently, many studies have been published regarding atomistic simulations to investigate the cementThe research in molecular simulation of cementitious systems involves researchers with multidisciplinary

Keywords： Atomistic simulation     Molecular dynamics     Cement phases     Hydration products     Nanoengineering    

HTML PDF Collect

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

Frontiers of Chemical Science and Engineering 2011, Volume 5, Issue 2,   Pages 264-273 doi: 10.1007/s11705-010-1007-6

Abstract: CO /N mixture in MFI zeolite and MFI/MCM-41 micro/mesoporous composite have been studied by using atomisticFully atomistic models of MFI and MFI/MCM-41 are constructed and characterized.

Keywords： adsorption     diffusion     CO2     flue gas     zeolite     micro/mesoporous composite    

HTML PDF Collect

Development and Application of Simulation Technology

Wang Zicai

Strategic Study of CAE 2003, Volume 5, Issue 2,   Pages 40-44

Abstract:

This paper discusses the developing process of simulation technology in view of its development, maturationThen this paper introduces the application of simulation technology in the fields of national economyFinally, this paper analyzes the level and status quo of home and overseas simulation technology, and

Keywords： simulation technology     system simulation     hardware in loop simulation     distributed interactive simulation    

HTML PDF Collect

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

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 5, doi: 10.1007/s11783-022-1540-9

Abstract:

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

Keywords： Numerical simulation     Benzene     Transport and fate     Shoreline     Groundwater     Tide    

HTML PDF Collect

Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

Frontiers in Energy 2009, Volume 3, Issue 4,   Pages 396-401 doi: 10.1007/s11708-009-0049-2

Abstract: 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.

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

HTML PDF Collect

CFD simulation on membrane distillation of NaCl solution

Zhaoguang XU, Yanqiu PAN, Yalan YU

Frontiers of Chemical Science and Engineering 2009, Volume 3, Issue 3,   Pages 293-297 doi: 10.1007/s11705-009-0204-7

Abstract: A computational fluid dynamics (CFD) simulation that coupled an established heat and mass transfer model

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

HTML PDF Collect

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

Mostafa Shahrabi, Khosrow Bargi

Frontiers of Structural and Civil Engineering 2013, Volume 7, Issue 3,   Pages 325-331 doi: 10.1007/s11709-013-0209-7

Abstract: For numerical simulation, three types of piers are used: passenger piers, light-cargo piers and semi-heavy-cargo

Keywords： coastal structures     numerical simulation     floating pier     rigid pontoons     stability    

HTML PDF Collect

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

ZHAO Chunju, ZHOU Yihong

Frontiers of Structural and Civil Engineering 2007, Volume 1, Issue 4,   Pages 405-410 doi: 10.1007/s11709-007-0055-6

Abstract: Therefore, a dynamic simulation mode

Keywords： interacted     dynamic simulation     construction     resource     RCC    

HTML PDF Collect

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

Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 3,   Pages 347-357 doi: 10.1007/s11705-022-2246-z

Abstract: A simulation of the operando condition shows that the PG membrane with an aperture size of 3.8 Å achieves

Keywords： reverse separation     graphene membrane     ethanol/water separation     molecular simulation    

HTML PDF Collect

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

Weiwei ZHANG, Huisheng ZHANG, Ming SU

Frontiers in Energy 2011, Volume 5, Issue 4,   Pages 435-443 doi: 10.1007/s11708-011-0162-x

Abstract: The simulation model of a power generation system was developed based on EASY5 simulation platform.The results show that the simulation model can reasonably reflect the characteristics of the power plantThrough fault simulation, the change of the performance parameters can be obtained, which can be used

Keywords： boiler     slagging     ash deposition     fault simulation    

HTML PDF Collect

Title Author Date Type Operation

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

Journal Article

Atomistic simulations of plasma catalytic processes

Erik C. Neyts

Journal Article

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

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

Journal Article

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

Journal Article

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

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

Journal Article

Molecular Simulation of Cement-based Materials and Their Properties

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

Journal Article

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

Journal Article

Development and Application of Simulation Technology

Wang Zicai

Journal Article

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

Journal Article

Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

Journal Article

CFD simulation on membrane distillation of NaCl solution

Zhaoguang XU, Yanqiu PAN, Yalan YU

Journal Article

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

Mostafa Shahrabi, Khosrow Bargi

Journal Article

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

ZHAO Chunju, ZHOU Yihong

Journal Article

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

Journal Article

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

Weiwei ZHANG, Huisheng ZHANG, Ming SU

Journal Article