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3 articles for “atomistic simulation”
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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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Graph Neural Networks for Molecular Scale Property Prediction and Inverse Design of Thermoset Polymer Nanocomposites: A Computational Framework
Abstract: Thermoset polymer nanocomposites exhibit properties that are highly sensitive to molecular scale formulation decisions, yet the vast design space remains largely unexplored because of the high cost of experimental characterisation and fully atomistic simulation. This paper presents TNC GNN, a dual mode graph neural network framework developed for the computational design of thermoset nanocomposite formulations. The forward module employs an attention augmented Message Passing Neural Network with 3D geometric encoding …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 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