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Molecular Simulation of MineralsAsphalt Interfacial

Temperature dependence of the solid-liquid interface free

The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the nucleus shape is obtained from molecular dynamics simulations. The computed γ shows a

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Molecular dynamics: how to calculate interfacial tension

This might affect the answer to this question and also might dictate what kind of molecular dynamics simulation you will need to use. EDIT: Try this publication. I only read the abstract, so I am not sure that it will explicitly show you how to do it with MD, but from the abstract, it claims to give a method for measuring the surface tension

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Project 4: Investigation of Thin-Film Evaporation from

Project 4: Investigation of Thin-Film Evaporation from Nanocoated Surfaces using Molecular dynamics Simulation Nano-engineered surfaces have been shown to improve two-phase heat transfer performance through enhanced wettability and reduced interfacial thermal resistance.

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Revealing atomic-scale molecular diffusion of a plant

The schematics of protein-DNA interfacial HBs formed on the nonpreferred strand are also provided (SI Appendix, Fig. S9C): though there are only 2 to 3 HBs formed occasionally, one finds that R118 breaks and reforms HB with the DNA phosphates from T20′ to T23′ throughout the 10-μs simulation (across ∼2 to 3 bp).

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Molecular Dynamics Simulation of Human Pancreatic Lipase

Although the structure of Human Pancreatic Lipase has been documented through the X-ray crystallography, the knowledge about the molecular rearrangement and dynamic equilibrium in the structure (particularly in the catalytic triad and lid domains) is very scanty. The structural fluctuations and conformational changes undergo by Human Pancreatic Lipase (HPL) with and without colipase were

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Deciphering atomistic mechanisms of the gas-solid

Gas-solid interfacial reaction is critical to many technological applications from heterogeneous catalysis to stress corrosion cracking. A prominent question that remains unclear is how gas and solid interact beyond chemisorption to form a stable interphase for bridging subsequent gas-solid reactions. Here, we report real-time atomic-scale observations of Ni-Al alloy oxidation reaction from

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surface temperature proxy: Topics by Science.gov

Mar 01,  · Molecular diffusion of stable water isotopes in polar firn as a proxy for past temperatures. NASA Astrophysics Data System (ADS) Holme, Christian; Gkinis, Vasileios; Vinther, Bo M. -03-01. Polar precipitation archived in ice caps contains information on past temperature conditions. Such information can be retrieved by measuring the water

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PDF Molecular Dynamics Simulation of the Salinity Effect on

Molecular Dynamics Simulation of the Salinity Effect on the n-Decane/Water/Vapour Interfacial Equilibrium Jin Zhao1, Guice Yao1, Srinivasa B. Ramisetti1, Robert B. Hammond1, Dongsheng Wen2, 1* 1School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK 2School of Aeronautic Science and Engineering, Beihang University, Beijing, 100191, P. R. China

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Molecular Modeling of Interactions of Diphosphonic Acid

Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation. Construction and Building Materials , 225, 1-12. DOI: 10.1016/j.conbuildmat. .07.178. Hrushikesh Sahoo, Swagat S. Rath, Bisweswar Das.

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Molecular simulation of interfacial reaction between TiAl

The effect of coatings (Y2O3, ZrO2 and Al2O3) on the interfacial reaction of TiAl alloys was studied with molecular dynamics. The binding energy of coatings and the diffusion process of oxygen in the melt were simulated, and then the simulation results were compared with the experimental results. The simulation results indicate that for each of the three simulated coatings, inordinate

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Andrés Mejía‬ - ‪Google Scholar

Combined experimental, theoretical, and molecular simulation approach for the description of the fluid-phase behavior of hydrocarbon mixtures within shale rocks. C Herdes, C Petit, A Mejia, EA Muller. Energy & fuels 32 (5), 5750-5762.

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Molecular dynamics simulations of interfacial adhesion

Separate molecular dynamics simulations are carried out to study interfacial interactions between various monomers of epoxies and their hardeners with T300 and CCF300 carbon fibers. Atomistic models of T300 and CCF300 carbon fibers, both in sized and unsized states, are prepared on the basis of their X-ray Photoelectron Spectroscopy data.

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Estimation of Thermodynamic and Interfacial Parameters of

The range of application of molecular dynamics (MD) simulations is rapidly expanding owing to the recent advance in high-performance computing. Since only the coordinate and velocity of atoms in the system are directly obtained from MD simulations, it is important to correctly understand how the coordinate and velocity of atoms are converted

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Molecular Dynamics Simulations of Surface and Interfacial

Understanding the surface properties of polymer melts is crucial for designing new polymeric coatings, adhesives, and composites. Here, we study the effect of molecular architecture on surface and interfacial tension of melts of graft and linear polymers by molecular dynamics simulations. In particular, we elucidate the effect of the degree of polymerization of the side chains nsc and their

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Molecular dynamics simulations of enantiomeric separations

Molecular dynamics simulations of enantiomeric separations as an interfacial process in HPLC. Cynthia J. Jameson, [email protected]; We describe the use of explicit-solvent fully atomistic molecular dynamics simulations, permitting all the interactions between the atoms constituting the chiral stationary phase, solvent molecules and the drug

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Molecular dynamics simulation of diffusion bonding of Al

The effects of temperature on diffusion bonding of Al-Cu interface have been investigated by using molecular dynamics (MD) technique with the embedded atomic method (EAM) potentials. The simulated results indicate that the Cu atoms predominantly diffuse into the Al side in the process of diffusion bonding, and the thickness of the interfacial region depends on temperature, with higher

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