moleculardynamics相关论文
During the conventional continuous casting process of high-aluminum steels(w([Al])＞0.5 wt.％),some components of slag,such ......
Extensive Numerical Tests of Leapfrog Integrator in Middle Thermostat Scheme in Molecular Simulation
Accurate and efficient integration of the equations of motion is indispensable for molecular dynam-ics (MD) simulations.......
The effect of grain boundary (GB) defects on the tribological properties of MoS2 has been investigated by molecular dyna......
Antifreeze glycoproteins(AFGPs) facilitate the survival of various organ-isms in the polar region by preventing internal......
In this work,the solidification of liq-uid iron with or without external magnetic field was investigated by us-ing two m......
SPONGE (Simulation Package tOward Next GEneration molecular modeling) is a software package for molecu-lar dynamics (MD)......
Molecular dynamics simulations were used to investigate the influence of pressure on the structural properties and dynam......
In recent years,there is a strong interest in thermal cloaking at the nanoscale,which has been achieved by using graphen......
Molecular dynamics is a powerful simulation tool to explore material properties.Most realistic material systems are too ......
Effect of styrene-butadiene-styrene copolymer on the aging resistance of asphalt:An atomistic unders
To reveal the potential influence of styrene-butadiene-styrene(SBS)polymer modification on the anti-aging performance of......
Experimental and MD simulation of 3-dodecyloxypropanamine and 3-tetradecyloxypropylamine adsorbed on
In this paper, two surfactants, 3-dodecyloxypropanamine (DOPA) and 3-tetradecyloxypropylamine (TOPA), were synthesized a......
The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal p......
Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture
Asphaltene aggregation is a subject under vivid discussion:There are several parameters one needs to determine before it......
Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil inter
Breaking water-in-oil emulsions during the refining of crude oils is an important step before any upgrading process is s......
To understand the atomistic mechanisms of tension failure of Ni-based superalloy,in this study,the classical molecular d......
Despite the economy of material cost and excellent toughness of Cu-based amorphous alloys,especially Cu5oZr5o,their poor......
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Structure and mechanical properties of Calcium silicate hydrate (C-S-H) at a molecular level act as “DNA” of cement-ba......
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The mechanical properties of polyglycolic acid (PGA) with different contents of water weight fractions (1.7%, 2.9%, and ......
The thermal conductivities (TC) and mechanical properties of the poly (p-phenylene sulfide) (PPS) composites with the ox......
Mechanical property prediction on the starch matrix with several different copolymers by molecular d
Molecular dynamics (MD) simulation was used to investigate the mechanical properties of several starch composites.The co......
The most stable structures of three ultrathin tungsten nanowires were predicted by the simulated annealing basin-hopping......
Predict optical properties of liquid crystal molecule system by molecular dynamics simulation and de
The optical properties of liquid crystal molecule system have been investigated by molecular dynamics (MD) simulation an......
The rapid development of nanoporous material such as nanofiltration membrane and electrode material promoted the intensi......
Computational simulation, e.g.molecular dynamics simulation, has become the powerful method to investigate the interacti......
Nanoscale soldering of axially positioned single-walled carbon nanotubes: A molecular dynamics simul
The miniaturization of electronics devices into the nanometer scale is indispensable for next-generation semi-conductor ......
Most condensed materials exhibit a significant fraction of atoms, molecules or particles that are strongly interacting w......
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Atomistic structure of C-S-H from defective tobermorite structures:variations of defects and feature
Understanding the underlying mechanisms of cement hydration has been quite difficult due to the complexity of the system......
Tricalcium silicate is the main component of cement, and the key phase during OPC hydration.Therefore, a detailed contro......
Numerical study on gas-liquid nano-flows with pseudo-particle modeling and soft-particle molecular d
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阿尔茨海默病(Alzheimers disease,AD)是一种迄今尚无法医治的毁灭性老年痴呆症,淀粉样多肽(β-amyloid,Aβ)的聚集沉积是其关键性......
A simple molecular mechanics force field for graphene(PPBE-G)was created by force matching the density functional theory......
Co-solvent or anti-solvent? A molecular view on the interface between ionic liquids and cellulose wh
Ionic liquids(ILs)are promising non-derivative solvents for dissolution of cellulose and lignin in biomass pretreatment ......
Dendritic Liquid Crystals:Self-organization and Nuclear Magnetic Relaxation Investigation of Their M
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Effects of Temperature and PEG Density on the Translocation of PEGylated Nanoparticles across Asymme
Internalization of nanoparticles(NPs)by membranes is critical for the applications of nano-drugs in diagnosis and treatm......
A molecule dyn mics simulation is performed to investigate the friction behavior of the nanopatterned silicon surface wi......
Reduced activation ferritic/martensitic(RAFM)steels are candidates for first-wall and breeding-blanket structural materi......
Molecular Dynamics Simulations on Stability and Mechanical behavior of Y-shape Branched Silicon Nano
As an important type of multi-terminal structure,the branched silicon nanotubes (BSiNTs) is an attractive building block......
THEORETICAL ANALYSIS AND SIMULATION STUDY OF THE UPPER BOUND OF TOOL EDGE RADIUS IN NANOSCALE DUCTIL
In cutting of brittle materials,experimentally it was observed that there is an upper bond of tool cutting edge radius,b......
Optical Design of light guide by using molecular dynamics method to generate random dot distribution
There are approximately two steps involving the optical design of the light guide.The first step is to arrange the patte......
Biological roles of trehalose and alginate oligosaccharides during frozen storage of peeled shrimp (
Cryoprotective saccharides are widely accepted additives of frozen seafood that reduce thawing loss,maintain texture,and......
Harvesting energy from sunlight and the energy transport are of paramount importance for the solution of the global ener......
TiO2 is a prototypical metal oxide and used in (photo)catalysis, photosensitized solar cells, and transparent conductive......
With the aim to optimize alkaline treatment of zeolites to obtain hierarchical mesoporous zeolites, dissolution and abso......
Molecular-dynamics calculations are performed to study the structural changes of a binary Mg-Al alloy cluster containing......
Contact line motion and growth of a vapor bubble in a liquid layer on a solid slab heated from below
In this talk we use three methods to investigate the problem of a vapor bubble in a liquid layer on the surface of a sol......
