2022
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2021
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2020
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2019
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2018
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2017
On Accuracy of Predicting Densities and Solubility Parameters of Polymers Using Atomistic Simulations
Molecular dynamics simulation is performed to compute densities and solubility parameters of polymers. TEAM force field is validated on monomers and then employed for predictions for polymers built with different chain lengths. The calculated densities converge when...
Molecular Insights into Glass Transition in Condensed Core Asphaltenes
Glass transition in a condensed core asphaltene model was investigated using molecular dynamics simulations performed in the isobaric–isothermal ensemble. Glass transition temperature obtained from the discontinuities in the slope of specific volume versus temperature...
Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation
Encapsulation of active species is an important technical issue to be applied to a variety of practical areas such as drug delivery, nutraceuticals carrier, pesticide delivery, prolonged computed tomography (CT) contrasting agent, corrosion inhibition, and energy...
2016
Detailed Molecular Dynamics Simulation of the Structure and Self-Diffusion of Linear and Cyclic n-Alkanes in Melt and Blends
Results are presented for the density, free volume, self-diffusion, structure, and conformation of short linear and cyclic n-alkanes in their own melt and in blends at equal carbon number from detailed atomistic molecular dynamics (MD) simulations in the...
C2H2-Induced Surface Restructuring of Pd–Ag Catalysts: Insights from Theoretical Modeling
In this paper, the influence of acetylene chemisorption on the equilibrium distribution of atoms in the (111) surface layer of Pd–Ag alloys is studied. All possible surface layer compositions are considered from a statistical mechanics based model with parameters...
Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations
Copolyesters are a subset of polymers that have the desirable properties of strength and clarity while retaining chemical resistance, and are thus potential candidates for enhancing the impact resistance of soda-lime glass. Adhesion between the polymer and the glass...
2015
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2014
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2013
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2012
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2011
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2010
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