Search Results - "Garofalini, S. H."

Dissociative Water Potential for Molecular Dynamics Simulations by Mahadevan, T. S., Garofalini, S. H.

“…A new interatomic potential for dissociative water was developed for use in molecular dynamics simulations. The simulations use a multibody potential, with…”
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Use of a Dissociative Potential to Simulate Hydration of Na+ and Cl− ions by Webb, M. B, Garofalini, S. H, Scherer, G. W

“…We have developed interatomic interaction parameters for Na+ and Cl− hydration using the dissociative water potential of Mahadevan and Garofalini [J. Phys…”
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Systematic study of the effect of disorder on nanotribology of self-assembled monolayers by CHANDROSS, M, WEBB, E. B, STEVENS, M. J, GREST, G. S, GAROFALINI, S. H

“…The adhesion and friction between pairs of ordered and disordered self-assembled monolayers on SiO2 are studied using molecular dynamics. The disorder is…”
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Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions by Mahadevan, T. S, Garofalini, S. H

“…Molecular dynamics (MD) computer simulation of the adsorption of water molecules onto the vitreous silica surface was performed using a new dissociative water…”
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Molecular Dynamics Simulation of Calcium Diffusion in the Calcium Alumino-Silicate Intergranular Films Between Different Alumina Grains by Zhang, S., Garofalini, S. H.

“…Molecular dynamics computer simulations were used to study diffusion of calcium ions in calcium alumino‐silicate (CAS) intergranular films (IGFs) connecting…”
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Electronic structure and bonding of intergranular glassy films in polycrystalline Si3N4 : Ab initio studies and classical molecular dynamics simulations by RULIS, P, CHEN, J, OUYANG, L, CHING, W.-Y, SU, X, GAROFALINI, S. H

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Modified Wolf electrostatic summation: Incorporating an empirical charge overlap by Ma, Y., Garofalini, S. H.

“…The original Wolf sum [D. Wolf et al., J. Chem. Phys. 110 (1999) 8254-8282] was modified to account for the effect of charge overlap in an empirical manner in…”
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Molecular dynamics simulations of Li transport between cathode crystals by Garofalini, S.H

“…The molecular dynamics (MD) computer simulation technique has been used to study the effect of an amorphous intergranular film (IGF) present in a…”
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Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations by Blonski, Slawomir, Garofalini, Stephen H.

“…Molecular dynamics simulations of calcium silicate (CaSiO3)intergranular films that were formed during the liquid‐phase sintering of alumina (Al2O3)ceramics…”
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Determining the radial pair-distribution function within intergranular amorphous films by numerical nanodiffraction by Koch, C.T., Garofalini, S.H.

“…We report on an alternative method to electron nanodiffraction and fluctuation microscopy for the determination of the reduced density function G ( r ) of…”
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Molecular dynamics simulations of cathode/glass interface behavior: effect of orientation on phase transformation, Li migration, and interface relaxation by Garofalini, S.H, Shadwell, P

“…The molecular dynamics (MD) computer simulation technique has been used to study electrolyte/cathode interfaces formed in Li-based thin film oxide solid state…”
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Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions by Garofalini, S. H

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Molecular Dynamics Simulations of Calcium Silicate Intergranular Films between Silicon Nitride Crystals by Garofalini, Stephen H., Luo, Weiwei

“…Molecular dynamics simulations were used to study the structure of calcium silicate intergranular films (IGFs) formed between the basal planes of silicon…”
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Molecular Simulations of the Polymerization of Silicic Acid Molecules and Network Formation by Garofalini, Stephen H, Martin, Glen

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Stabilization of γ-Al2O3 surfaces by additives : insights from computer simulations by BLONSKI, S, GAROFALINI, S. H

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Atomistic Structure of Calcium Silicate Intergranular Films Between Prism and Basal Planes in Silicon Nitride: A Molecular Dynamics Study by Su, Xiaotao, Garofalini, Stephen H.

“…Molecular dynamics simulations of approximately 15 Å thick intergranular films (IGFs) containing SiO2 and CaO in contact with two surface terminations of the…”
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Effect of Composition on the Penetration of Inert Gases Adsorbed onto Silicate Glass Surfaces by Kohler, A. E, Garofalini, S. H

“…Molecular dynamics (MD) computer simulations were used to study the adsorption of inert gases (N[sub 2], Ar, Ne) onto glass surfaces. There were four types of…”
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Scanning Tunneling Microscopy and Nanolithography on a Conducting Oxide, Rb0.3MoO3 by Garfunkel, E, Rudd, G, Novak, D, Wang, S, Ebert, G, Greenblatt, M, Gustafsson, T, Garofalini, S H

“…The scanning tunneling microscope has been used to image and modify the surface of a conducting oxide (Rb(0.3)MoO(3))in ambient atmosphere. Individual…”
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In situ deposition and XPS characterization of lithium based solid glass electrolyte/vanadia interfaces: Observation of lithium migration by Hensley, D.A., Garofalini, S.H.

“…In situ X-ray Photoelectron Spectroscopy (XPS) was used to examine the interfaces formed by reactive sputter deposition of vanadia onto several lithium based…”
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Oligomerization in silica sols by Feuston, B. P, Garofalini, S. H

“…An empirical potential containing two- and three-body terms for silica-water interactions is proposed, with the oxygen-oxygen interaction treated identically…”
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