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Molecular dynamics simulation of the flow mechanism of shear-thinning fluids in a microchannel
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作者 杨刚 郑庭 +1 位作者 程启昊 张会臣 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期516-525,共10页
Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear... Shear-thinning fluids have been widely used in microfluidic systems,but their internal flow mechanism is still unclear.Therefore,in this paper,molecular dynamics simulations are used to study the laminar flow of shear-thinning fluid in a microchannel.We validated the feasibility of our simulation method by evaluating the mean square displacement and Reynolds number of the solution layers.The results show that the change rule of the fluid system's velocity profile and interaction energy can reflect the shear-thinning characteristics of the fluids.The velocity profile resembles a top-hat shape,intensifying as the fluid's power law index decreases.The interaction energy between the wall and the fluid decreases gradually with increasing velocity,and a high concentration of non-Newtonian fluid reaches a plateau sooner.Moreover,the velocity profile of the fluid is related to the molecule number density distribution and their values are inversely proportional.By analyzing the radial distribution function,we found that the hydrogen bonds between solute and water molecules weaken with the increase in velocity.This observation offers an explanation for the shear-thinning phenomenon of the non-Newtonian flow from a micro perspective. 展开更多
关键词 molecular dynamics simulation non-Newtonian fluid MICROCHANNEL SHEAR-THINNING
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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects
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作者 Changlin Li Wei Yang +5 位作者 Qiang Gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen Feng 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第1期364-374,共11页
To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitro... To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals. 展开更多
关键词 CL-20 co-crystals Molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect
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Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation
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作者 SUN Wenting HU Yangdong +5 位作者 ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao WU Lianying 《Journal of Ocean University of China》 CAS CSCD 2024年第2期467-476,共10页
Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is... Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,respectively.The solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions. 展开更多
关键词 molecular dynamics simulation interaction distance interaction time rate electrolyte aqueous solutions SOLUBILITY
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Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation
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作者 何茜 徐子翼 倪玉山 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期603-612,共10页
Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced... Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials. 展开更多
关键词 NANOINDENTATION twin boundary plastic deformation molecular dynamics simulation
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Investigation of Projectile Impact Behaviors of Graphene Aerogel Using Molecular Dynamics Simulations
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作者 Xinyu Zhang Wenjie Xia +2 位作者 Yang Wang Liang Wang Xiaofeng Liu 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第6期3047-3061,共15页
Graphene aerogel(GA),as a novel solid material,has shown great potential in engineering applications due to its unique mechanical properties.In this study,the mechanical performance of GA under high-velocity projectil... Graphene aerogel(GA),as a novel solid material,has shown great potential in engineering applications due to its unique mechanical properties.In this study,the mechanical performance of GA under high-velocity projectile impacts is thoroughly investigated using full-atomic molecular dynamics(MD)simulations.The study results show that the porous structure and density are key factors determining the mechanical response of GA under impact loading.Specifically,the impact-induced penetration of the projectile leads to the collapse of the pore structure,causing stretching and subsequent rupture of covalent bonds in graphene sheets.Moreover,the effects of temperature on the mechanical performance of GA have been proven to be minimal,thereby highlighting the mechanical stability of GA over a wide range of temperatures.Finally,the energy absorption density(EAD)and energy absorption efficiency(EAE)metrics are adopted to assess the energy absorption capacity of GA during projectile penetration.The research findings of this work demonstrate the significant potential of GA for energy absorption applications. 展开更多
关键词 Graphene aerogel molecular dynamics simulation impact response energy absorption
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Exploring the molecular mechanism of action of curcumin for the treatment of diabetic retinopathy,using network pharmacology,molecular docking,and molecular dynamics simulation
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作者 Yuan-Yuan Gan Yan-Mei Xu +4 位作者 Quan Shu Qi-Zhi Huang Tian-Long Zhou Ju-Fang Liu Wei Yu 《Integrative Medicine Discovery》 2024年第8期1-10,共10页
Background:Based on network pharmacology and molecular docking,the present study investigated the mechanism of curcumin(CUR)in diabetic retinopathy treatment.Methods:Based on the DisGeNET,Swiss TargetPrediction,GeneCa... Background:Based on network pharmacology and molecular docking,the present study investigated the mechanism of curcumin(CUR)in diabetic retinopathy treatment.Methods:Based on the DisGeNET,Swiss TargetPrediction,GeneCards,Online Mendelian Inheritance in Man,Gene Expression Omnibus,and Comparative Toxicogenomics Database,the intersection core targets of CUR and diabetic retinopathy were identified.The intersection target was imported into the STRING database to obtain the protein-protein interaction map.According to the Database for Annotation,Visualization and Integrated Discovery database,the intersected targets were enriched in Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes pathways.Then Cytoscape 3.9.1 is used to make the drug-target-disease-pathway network.The mechanism of CUR and diabetic retinopathy was further verified by molecular docking and molecular dynamics simulation.Results:There were 203 intersecting targets of CUR and diabetic retinopathy identified.1320 GO entries were enriched for GO functions,which were primarily involved in the composition of cells such as identical protein binding,protein binding,enzyme binding,etc.It was found that 175 pathways were enriched using Kyoto Encyclopedia of Genes and Genomes pathway enrichment methods,which were mainly included in the lipid and atherosclerosis,AGE-RAGE signaling pathway in diabetic complications,pathways in cancer,etc.In the molecular docking analysis,CUR was found to have a good ability to bind to the core targets of albumin,IL-1B,and IL-6.The binding of albumin to CUR was further verified by molecular dynamics simulation.Conclusion:As a result of this study,CUR may exert a role in the treatment of diabetic retinopathy through multi-target and multi-pathway regulation,which indicates a possible direction of future research. 展开更多
关键词 CURCUMIN diabetic retinopathy network pharmacology molecular docking molecular dynamics simulation
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Exploring the moderating role of financial development in environmental Kuznets curve for South Africa:fresh evidence from the novel dynamic ARDL simulations approach 被引量:2
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作者 Maxwell Chukwudi Udeagha Marthinus Christoffel Breitenbach 《Financial Innovation》 2023年第1期79-130,共52页
The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct an... The extant literature has produced mixed evidence on the relationship between finan-cial development and ecological sustainability.This work addresses this conundrum by investigating financial development’s direct and indirect consequences on ecologi-cal quality utilizing the environmental Kuznets curve(EKC)methodological approach.Our empirical analysis is based on the novel dynamic autoregressive distributed lag simulations approach for South Africa between 1960 and 2020.The results,which used five distinct financial development measures,demonstrate that financial develop-ment boosts ecological integrity and environmental sustainability over the long and short terms.In the instance of South Africa,we additionally confirm the validity of the EKC theory.More importantly,the outcomes of the indirect channels demonstrate that financial development increases energy usage’s role in causing pollution while attenuating the detrimental impacts of economic growth,trade openness,and foreign direct investment on ecological quality.Moreover,the presence of an inadequate financial system is a requirement for the basis of the pollution haven hypothesis(PHH),which we examine using trade openness and foreign direct investment variables.PHH for both of these variables disappears when financial development crosses specified thresholds.Finally,industrial value addition destroys ecological quality while tech-nological innovation enhances it.This research provides some crucial policy recom-mendations and fresh perspectives for South Africa as it develops national initiatives to support ecological sustainability and reach its net zero emissions goal. 展开更多
关键词 Financial development Trade openness CO_(2)emissions dynamic ARDL simulations Energy consumption EKC COINTEGRATION Economic growth Foreign direct investment Industrial value-added South Africa
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In situ TEM observations and molecular dynamics simulations of deformation defect activities in Mg via nanoindentation
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作者 Yi-Cheng Lai Yubin Ying +3 位作者 Digvijay Yadav Jose Guerrero Yong-Jie Hu Kelvin Y.Xie 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第12期4513-4524,共12页
In this work, we performed in situ nanoindentation in TEM to capture the real-time dislocation and twinning activities in pure Mg during loading and unloading. We demonstrated that the screw component of dislocations ... In this work, we performed in situ nanoindentation in TEM to capture the real-time dislocation and twinning activities in pure Mg during loading and unloading. We demonstrated that the screw component of dislocations glides continuously, while the edge components rapidly become sessile during loading. The twin tip propagation is intermittent, whereas the twin boundary migration is more continuous. During unloading, we observed the elastic strain relaxation causes both dislocation retraction and detwinning. Moreover,we note that the plastic zone comprised of dislocations in Mg is well-defined, which contrasts with the diffused plastic zones observed in face-centered cubic metals under the nanoindentation impressions. Additionally, molecular dynamics simulations were performed to study the formation and evolution of deformation-induced crystallographic defects at the early stages of indentation. We observed that,in addition to dislocations, the I1stacking fault bounded with a <1/2c+p> Frank loop can be generated from the plastic zone ahead of the indenter, and potentially serve as a nucleation source for abundant dislocations observed experimentally. These new findings are anticipated to provide new knowledge on the deformation mechanisms of Mg, which are difficult to obtain through conventional ex situ approaches. These observations may serve as a baseline for simulation work that investigate the dynamics of dislocation slip and twinning in Mg and alloys. 展开更多
关键词 In situ TEM Molecular dynamics simulation DISLOCATION TWINNING Mg NANOINDENTATION
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An Integrated Dynamic Model of Ocean Mining System and Fast Simulation of Its Longitudinal Reciprocating Motion 被引量:3
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作者 戴瑜 刘少军 《China Ocean Engineering》 SCIE EI CSCD 2013年第2期231-244,共14页
An integrated dynamic model of China's deep ocean mining system is developed and the fast simulation analysis of its longitudinal reciprocating motion operation processes is achieved. The seafloor tracked miner is bu... An integrated dynamic model of China's deep ocean mining system is developed and the fast simulation analysis of its longitudinal reciprocating motion operation processes is achieved. The seafloor tracked miner is built as a three-dimensional single-body model with six-degree-of-freedom. The track-terrain interaction is modeled by partitioning the track-terrain interface into a certain number of mesh elements with three mutually perpendicular forces, including the normal force, the longitudinal shear force and the lateral shear force, acting on the center point of each mesh element. The hydrodynamic force of the miner is considered and applied. By considering the operational safety and collection efficiency, two new mining paths for the miner on the seafloor are proposed, which can be simulated with the established single-body dynamic model of the miner. The pipeline subsystem is built as a three-dimensional multi-body discrete element model, which is divided into rigid elements linked by flexible connectors. The flexible connector without mass is represented by six spring-damper elements. The external hydrodynamic forces of the ocean current from the longitudinal and lateral directions are both considered and modeled based on the Morison formula and applied to the mass center of each corresponding discrete rigid element. The mining ship is simplified and represented by a general kinematic point, whose heave motion induced by the ocean waves and the longitudinal and lateral towing motions are considered and applied. By integrating the single-body dynamic model of the miner and the multi-body discrete element dynamic model of the pipeline, and defining the kinematic equations of the mining ship, the integrated dynamic model of the total deep ocean mining system is formed. The longitudinal reciprocating motion operation modes of the total mining system, which combine the active straight-line and turning motions of the miner and the ship, and the passive towed motions of the pipeline, are proposed and simulated with the developed 3D dynamic model. Some critical simulation results are obtained and analyzed, such as the motion trajectories of key subsystems, the velocities of the buoyancy modules and the interaction forces between subsystems, which in a way can provide important theoretical basis and useful technical reference for the practical deep ocean mining system analysis, operation and control. 展开更多
关键词 deep ocean mining system single-body model track-terrain interaction model discrete element model longitudinal reciprocating motion operation mode dynamic simulation analysis
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Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation
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作者 Jialei Sha Chenyi Liu +3 位作者 Zhihong Ma Weizhong Zheng Weizhen Sun Ling Zhao 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第2期44-52,共9页
To better understand the benzene alkylation with chloroaluminate ionic liquids(ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl... To better understand the benzene alkylation with chloroaluminate ionic liquids(ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics(MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H_(2)SO_(4). The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations([Omim]^(+)) and the stronger acidity heptachlorodialuminate anions([Al_(2)Cl_(7)]^(-)) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation. 展开更多
关键词 Benzene alkylation Interfacial behaviors Ionic liquids Molecular dynamics simulation
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Molecular Dynamics Simulation of Interface Properties between Water-Based Inorganic Zinc Silicate Coating Modified by Organosilicone and Iron Substrate
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作者 Hengjiao Gao Yuqing Xiong +5 位作者 Kaifeng Zhang Shengzhu Cao Mingtai Hu Yi Li Ping Zhang Xiaoli Liu 《Journal of Renewable Materials》 SCIE EI 2023年第4期1715-1729,共15页
The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibriu... The interface properties of Fe(101)/zinc silicate modified by organo-siloxane(KH-570)was studied by using the method of molecular dynamics simulation.By calculating the temperature and energy fluctuation of equilibrium state,equilibrium concentration distribution,MSD of layer and different groups,and interaction energy of two interface models,the influencing mechanism on the interface properties of adding organosiloxane into coating system was studied at the atomic scale.It shows that the temperature and energy of interface oscillated in a small range and it was exited in a state of dynamic equilibrium within the initial simulation stage(t<20 ps).It can be seen from the multiple peak states of concentration distribution that the iron substrate,organo-siloxane and zinc silicate are distributed in the form of a concentration gradient in the real environment.The rapid diffusion of free zinc powder in zinc silicate coating was the essential reason that affected the comprehensive properties of coating.The interface thickness decreased from 7.45 to 6.82Å,the MSD of free zinc powder was effectively reduced,and the interfacial energy was increased from 104.667 to 347.158 kcal/mol after being modified by organo-siloxane. 展开更多
关键词 Interface model molecular dynamics simulation concentration distribution MSD interaction energy
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DYNAMICS MODEL AND SIMULATION OF FLAT VALVE SYSTEM OF INTERNAL COMBUSTION WATER PUMP 被引量:39
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作者 Zhang Hongxin Zhang Tiezhu +2 位作者 Wang Yushun Zhao Hong Huo Wei 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2005年第3期411-414,共4页
The dynamics differential equations are constructed, and the initial conditions are also given. Simulation shows the following conclusions: The water pressure in cylinder has great instantaneous pulsation and phase s... The dynamics differential equations are constructed, and the initial conditions are also given. Simulation shows the following conclusions: The water pressure in cylinder has great instantaneous pulsation and phase step when outlet valve or inlet valve opens, but is more gently in other time; The volume efficiency is influenced by the output pressure slightly, and decreases as the working rotational speed increases; When the inherent frequency of the valves is integer multiple of the working frequency, the volume efficiency of system will decrease evidently. 展开更多
关键词 Check valve simulation dynamics model Internal combustion water pump(ICWP)
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Molecular Dynamics Simulation of Hydrate Decomposition Under Action of Alcohol Inhibitors
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作者 Shuyan Wang Xuqing Zha +3 位作者 Baoli Shao Jing Wang Xi Chen Jiawei Fan 《Journal of Harbin Institute of Technology(New Series)》 CAS 2023年第6期12-28,共17页
The molecular dynamics method is used to investigate decomposition of methane hydrate at different temperatures,pressures and concentrations of inhibitor.By analyzing the parameters of system conformation,mean square ... The molecular dynamics method is used to investigate decomposition of methane hydrate at different temperatures,pressures and concentrations of inhibitor.By analyzing the parameters of system conformation,mean square displacement and radial distribution function,the decomposition of hydrate in the presence of alcohol inhibitors ethylene glycol and glycerol is explored.The results show that the hydroxyl groups in alcohol molecules can destroy the cage structure of hydrate,and form hydrogen bonds with nearby water molecules to effectively prevent the reformation of hydrate.Therefore,ethylene glycol and glycerol serve as inhibitors of methane hydrate,furthermore,in terms of inhibition effect,glycerol is better than ethylene glycol by comparing rate of hydrate decomposition. 展开更多
关键词 methane hydrate alcohol inhibitors molecular dynamics simulation decompose
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Exploring unbinding mechanism of drugs from SERT via molecular dynamics simulation and its implication in antidepressants
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作者 谭新官 刘雪峰 +2 位作者 庞铭慧 王雨晴 赵蕴杰 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第8期510-519,共10页
The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate... The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate serotonin,SERT is also the target of the abused drug cocaine and,clinically used antidepressants,escitalopram,and paroxetine.To date,few studies have attempted to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of SERT.In this article,the conserved property of the orthosteric and allosteric sites(S1 and S2)of SERT was revealed by combining the high resolutions of x-ray crystal structures and molecular dynamics(MD)simulations.The residues Tyr95 and Ser438 located within the S1 site,and Arg104 located within the S2 site in SERT illustrate conserved interactions(hydrogen bonds and hydrophobic interactions),as responses to selective serotonin reuptake inhibitors.Van der Waals interactions were keys to designing effective drugs inhibiting SERT and further,electrostatic interactions highlighted escitalopram as a potent antidepressant.We found that cocaine,escitalopram,and paroxetine,whether the S1 site or the S2 site,were more competitive.According to this potential of mean force(PMF)simulations,the new insights reveal the principles of competitive inhibitors that lengths of trails from central SERT to an opening were~18A for serotonin and~22 A for the above-mentioned three drugs.Furthermore,the distance between the natural substrate serotonin and cocaine(or escitalopram)at the allosteric site was~3A.Thus,it can be inferred that the potent antidepressants tended to bind at deeper positions of the S1 or the S2 site of SERT in comparison to the substrate.Continuing exploring the processes of unbinding four ligands against the two target pockets of SERT,this study observed a broad pathway in which serotonin,cocaine,escitalopram(at the S1 site),and paroxetine all were pulled out to an opening between MT1b and MT6a,which may be helpful to understand the dissociation mechanism of antidepressants. 展开更多
关键词 human serotonin transporter(SERT) comprehensive molecular dynamics(MD)simulation drug design molecular mechanics/generalized Born surface area(MM/GBSA)method
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Elucidating the molecular targets of Curcuma longa for breast cancer treatment using network pharmacology,molecular docking and molecular dynamics simulation
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作者 Christopher Terseer Tarkaa Damilare Adebayo Oyaniyi +5 位作者 Ridwan Abiodun Salaam Rachael Pius Ebuh Olusola Abayomi Akangbe Sayo Ebenezer Oladokun Rodiat Omotola Sowemimo Oluwaponmile Florence Ajayi 《Precision Medicine Research》 2023年第2期16-31,共16页
Background:To elucidate the molecular mechanisms of Curcuma longa(C.longa)in breast cancer treatment.Methods:Phytocompounds of C.longa were obtained from Dr.Duke’s Phytochemical and Ethnobotanical Database.Potential ... Background:To elucidate the molecular mechanisms of Curcuma longa(C.longa)in breast cancer treatment.Methods:Phytocompounds of C.longa were obtained from Dr.Duke’s Phytochemical and Ethnobotanical Database.Potential active targets were retrieved from Bindingdb,SEA and Swiss Target Prediction databases.Breast cancer targets were retrieved from the Therapeutic Target Database.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were done using DAVID and KOBAS3.0 databases respectively.The Cytoscape software was used to construct the phytocompound-target-pathway network.The PyRx and Desmond software were utilized for molecular docking and molecular dynamics simulation respectively.Results:Out of one hundred and fifty-six phytocompounds,fifty-four modulated proteins involved in breast cancer.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis indicated C.longa exerts its therapeutic effect through regulating several key pathways.Molecular docking analysis revealed that most phytocompounds of C.longa had a good affinity with the key targets.Molecular dynamics simulation showed that ethinylestradiol formed stable ligand-protein complexes.Conclusion:The results of this study will enhance our understanding of the potential molecular mechanisms by which C.longa inhibits breast cancer and lay a foundation for future experimental studies. 展开更多
关键词 Curcuma longa network pharmacology breast cancer MECHANISM molecular docking molecular dynamics simulation
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Electronic effects on radiation damage inα-iron:A molecular dynamics study
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作者 江林 李敏 +2 位作者 付宝勤 崔节超 侯氢 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第3期521-529,共9页
Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation dur... Iron(Fe)-based alloys,which have been widely used as structural materials in nuclear reactors,can significantly change their microstructure properties and macroscopic properties under high flux neutron irradiation during operation,thus,the problems associated with the safe operation of nuclear reactors have been put forward naturally.In this work,a molecular dynamics simulation approach combined with electronic effects is developed for investigating the primary radiation damage process inα-Fe.Specifically,the influence of electronic effects on the collision cascade in Fe is systematically evaluated based on two commonly used interatomic potentials for Fe.The simulation results reveal that both electronic stopping(ES)and electron-phonon coupling(EPC)can contribute to the decrease of the number of defects in the thermal spike phase.The application of ES reduces the number of residual defects after the cascade evolution,whereas EPC has a reverse effect.The introduction of electronic effects promotes the formation of the dispersive subcascade:ES significantly changes the geometry of the damaged region in the thermal spike phase,whereas EPC mainly reduces the extent of the damaged region.Furthermore,the incorporation of electronic effects effectively mitigates discrepancies in simulation outcomes when using different interatomic potentials. 展开更多
关键词 radiation damage electronic effects molecular dynamics simulation α-iron
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Dynamic analysis of axle box bearings on the high-speed train caused by wheel-rail excitation
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作者 Qiaoying MA Shaopu YANG +2 位作者 Yongqiang LIU Baosen WANG Zechao LIU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2024年第3期441-460,共20页
To explore the impact of wheel-rail excitation on the dynamic performance of axle box bearings,a dynamic model of the high-speed train including axle box bearings is developed.Subsequently,the dynamic response charact... To explore the impact of wheel-rail excitation on the dynamic performance of axle box bearings,a dynamic model of the high-speed train including axle box bearings is developed.Subsequently,the dynamic response characteristics of the axle box bearing are examined.The investigation focuses on the acceleration characteristics of bearing vibration under excitation of track irregularities and wheel flats.In addition,experiments on both normal and faulty bearings are conducted separately,and the correctness of the model and some conclusions are verified.According to the research,track irregularity is unfavorable for bearing fault detection based on resonance demodulation.Under the same speed conditions,the acceleration peak of bearing is inversely proportional to the length of the wheel flat and directly proportional to its depth.The paper will contribute to a deeper understanding of the dynamic performance of axle box bearings. 展开更多
关键词 high-speed train track irregularity wheel flat dynamic simulation
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Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy
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作者 赵永鹏 豆艳坤 +4 位作者 贺新福 曹晗 王林枫 邓辉球 杨文 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第3期530-535,共6页
The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evo... The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation defects.The results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V.The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point defects.Meanwhile,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects.The defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial diffusivity.Furthermore,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure V.The reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage.These results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs. 展开更多
关键词 concentrated solid-solution alloy primary radiation damage molecular dynamics simulation
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Molecular dynamics simulations of displacement cascades in Fe-10%Cr systems
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作者 郁刚 马雁 +1 位作者 蔡军 陆道纲 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第3期314-320,共7页
Molecular dynamics simulations of the displacement cascades in Fe 10%Cr systems are used to sinmlate the primary knocked-on atom events of the irradiation damage at temperatures 300, 600, and 750 K with primary knocke... Molecular dynamics simulations of the displacement cascades in Fe 10%Cr systems are used to sinmlate the primary knocked-on atom events of the irradiation damage at temperatures 300, 600, and 750 K with primary knockedon atom energies between 1 and 15 keV. The results indicate that the vacancies produced by the cascade are all in the central region of the displacement cascade. During the cascade, all recoil Fe and Cr atoms combine with each other to form Fe Cr or Fe Fe interstitial dumbbells as well as interstitial clusters. The number and the size of interstitial clusters increase with the energy of the primary knocked-on atom and the temperature. A few large clusters consist of a large number of lee interstitials with a few Cr atoms, the rest are lee Cr clusters with small and medium sizes. The interstitial dumbbells of Fe lee and Fe-Cr are in the (111)and (110) series directions, respectively. 展开更多
关键词 molecular dynamics simulations displacement cascades irradiation damage primary knocked-on atom
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FATIGUE LIFE PREDICTION OF CRANKSHAFT MADE OF MATERIAL 48MnV BASED ON FATIGUE TESTS,DYNAMIC SIMULATION AND FEA 被引量:13
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作者 ZHANG Guoqing PU Gengqiang WANG Chengtao 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2006年第2期307-311,共5页
S-N curve and fatigue parameters of 48MnV are obtained using small sample tests and staircase or up and down method, which paves the way for predicting fatigue life of crankshaft made of 48MnV. The fatigue life of the... S-N curve and fatigue parameters of 48MnV are obtained using small sample tests and staircase or up and down method, which paves the way for predicting fatigue life of crankshaft made of 48MnV. The fatigue life of the crankshaft of a six-cylinder engine is calculated using different damage models such as S-N method, normal strain approach, Smoth-Watson-Topper (SWT)Bannantine approach, shear strain approach, and Fatemi-Socie method based on dynamic simulation and finite element analysis (FEA) of crankshaft. The results indicate that the traditional calculation is conservative and the residual fatigue life of crankshaft is sufficient to maintain next life cycle if the crankshaft is remanufactured after its end of life. 展开更多
关键词 48MnV Multiaxial fatigue CRANKSHAFT dynamic simulation Finite element analysis (FEA)
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