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Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
Molecular dynamics and Monte Carlo simulations often rely on Lennard-Jones (LJ) potentials for nonbond interactions. We present 12−6 and 9−6 LJ parameters for several face-centered cubic metals (Ag,Expand
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Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite
Layered silicates are widely used in nanotechnology and composite materials. We describe a force field for phyllosilicates (mica, montmorillonite, and pyrophyllite) on the basis of physicallyExpand
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Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Head Group Structure, and Cation Exchange Capacity
The structure and dynamics of alkylammonium-modified montmorillonites with different cation exchange capacity (CEC), ammonium head groups, and chain length is investigated by molecular dynamicsExpand
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Crystal Structures, Phase Transitions and Energy Calculations of Poly(p-phenylene) Oligomers
The room temperature crystal structures, unit cell dimensions at 110K and phase transitions of three poly(p-phenylene) oligomers are reported. The structures of p-quinquephenyl (PQP),Expand
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Modeling of thermal transport in pillared-graphene architectures.
Carbon nanotubes (CNT) and graphene are considered as potential future candidates for many nano/microscale integrated devices due to their superior thermal properties. Both systems, however, exhibitExpand
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Nature of molecular interactions of peptides with gold, palladium, and Pd-Au bimetal surfaces in aqueous solution.
We investigated molecular interactions involved in the selective binding of several short peptides derived from phage-display techniques (8-12 amino acids, excluding Cys) to surfaces of Au, Pd, andExpand
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Biomimetic chemosensor: designing peptide recognition elements for surface functionalization of carbon nanotube field effect transistors.
Single-wall carbon nanotube field effect transistors (SWNT-FETs) are ideal candidates for fabricating sensors due to their unique electronic properties and have been widely investigated for chemicalExpand
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A Molecular Dynamics Study of Epoxy-Based Networks : Cross-Linking Procedure and Prediction of Molecular and Material Properties
Molecular modeling of thermosetting polymers has been presented with special emphasis on building atomistic models. Different approaches to build highly cross-linked polymer networks are discussed. AExpand
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Relation between packing density and thermal transitions of alkyl chains on layered silicate and metal surfaces.
Self-assembled layers of alkyl chains grafted onto the surfaces of layered silicates, metal, and oxidic nanoparticles are utilized to control interactions with external media by tuning the packingExpand
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Silk polymers : materials science and biotechnology
Silk: Biology, Structure, Properties, and Genetics General Properties of Some Spider Silks Silk Glands of Araneid Spiders: Selected Morphological and Physiological Aspects Molecular Map for theExpand
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