Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies
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Zhang, Yong↗
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Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multiscale Molecular Dynamics Simulations of an Active Self-Assembling Material
Not provided.
Chemistry↗
Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics Simulations
Not Available
36 MATERIALS SCIENCE↗
Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores
Not Available
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
An Ab Initio -Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations
Here, we present a classical interatomic force field, silica-DDEC, to describe the interactions of amorphous and crystalline silica surfaces, parametrized using density functional theory-based charges. Charge schemes for silica surfaces were developed using the density-derived electrostatic and chemical (DDEC) method, which reproduces atomic charges of the periodic models as well as the electrostatic potential away from the atom sites. Lennard–Jones parameters were determined by requiring the correct description of (i) the amorphous silica density, coordination defects, and local coordination geometry, relative to experimental measurements, and (ii) water-silica interatomic distances compared with ab initio results. Deprotonated surface silanol sites are also described within the model based on DDEC charges. The result is a general electronic structure-derived model for describing fully flexible amorphous and crystalline silica surfaces and interactions of liquids with silica surfaces of varying structure and protonation state.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica
A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency generation (SFG) studies. We report the first assignment of the vibrational modes in the notoriously congested C-H stretching region of α-pinene and identify its bridge methylene group on the four-membered ring ("βCH2") as the origin of its dominant spectral feature. We find that the spectra are perfused with Fermi resonances that need to be accounted for explicitly in the computation of vibrational spectra of strained hydrocarbons such α-pinene. The preferred orientations of α-pinene are consistent with optimization of van der Waals contacts with the silica surface that results in a bimodal distribution of highly fluxional orientations in which the βCH2 group points "towards" or "away from” the surface. The reported findings are particularly relevant to the exposure of α-pinene to primary oxidants in heterogeneous catalytic pathways that exploit α-pinene as a sustainable feedstock for fine chemicals and polymers.
Environmental Molecular Sciences Laboratory↗