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4 articles for “cohesive energy density”
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A Computational Approach to Study Reversible Aging in SHRP AAA-1 Asphalt
Abstract: This study is carried out computationally at atomic scale to determine reversible modifications of a specific group of asphalt. The specific asphalt group is defined by Strategic Highway Research Program (SHRP) as AAA-1. The chemical structure of AAA-1 asphalt is modeled using representative molecules drawn by LAMMPS software. LAMMPS molecular dynamics code is employed here to perform atomistic simulations. Simulation outputs give acceptable values of physical, thermodynamic and structural changes …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 5, Issue 3, 2014 · pp. 20–27 Read article
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Thermo-physical Properties of Asphalt Predicted using Molecular Dynamics Simulation
Abstract: This study is an essential step to get thermo-physical properties of asphalt using molecular dynamics simulation. It deals with the validity of dreiding force field for asphalt binder model. Both all atom and united atom models of asphalt are considered in my study to find the better model for MD simulation applying dreiding force field potential function. The potential energy values at different time steps are compared to get the …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 4, Issue 3, 2014 · pp. 13–22 Read article
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Synthesis, Crystal Structure and Reactivity Study of N-Pyrrolyl-P, P-Diphenylphosphino Sulfide/Selenide Ligand
Abstract: 800x600 We report the synthesis and solid state structures of the N-pyrrolyl-P,P-diphenylphosphino sulfide and selenide of molecular formulae [C4H4NP(S)Ph2] (1) and [C4H4NP(Se)Ph2] (2) respectively. Compounds 1 and 2 were prepared by one pot reaction of pyrrole and [Ph2P(E)Cl] (E = S and Se) in the presence of NaH as base at ambient temperature. In the solid state structure established by single crystal X-ray diffraction analysis, phosphorus atom adopts a distorted …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 5, Issue 3, 2014 · pp. 35–45 Read article
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The Characteristics of Square-Well Fluid Transport Coefficients
Abstract: The transport coefficients of the hard-sphere system were first computed by Alder, providing foundational insight into the microscopic origins of viscosity, diffusion, and thermal conductivity in simple fluids. Building on this framework, Evans derived a generalized Langevin equation to describe the time evolution of dynamical variables, incorporating memory effects and non-Markovian behavior in molecular motion. These theoretical developments established a bridge between microscopic interactions and macroscopic transport properties. When an …
Published in Research & Reviews : Journal of Physics · Vol. 14, Issue 3, 2025 · pp. 33–44 Read article