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Showing 1 to 6 of 6 for “"united atom"”.
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Development of a universal m-6-8 united atom force field for molecular simulation
Includes bibliographical references (pages 105-113).
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Atom-Based Computer Simulation Studies of Gas-to-Liquid Nucleation in Atmospherically Relevant Systems: Clarifying Discrepancies and Elucidating Mechanisms
… (transferable potential for phase equilibria – united atom) force field and the AVUS-HR approach (a combination of aggregation-volume-bias Monte Carlo, umbrella sampling, and histogram reweighting), to investigate the homogeneous vapor-to-liquid nucleation of various nucleating systems. We found …
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Molecular Study of Capsaicin in Aqueous and Hydrophobic Environments
… results of these simulations validate the OPLS united-atom force field as a reasonable molecular representation of capsaicin, as it describes the behavior of capsaicin both quantitatively and qualitatively in 1-octanol/water mixtures. In the second part, simulations are performed for capsaicin …
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Molecular simulation study of homogeneous crystal nucleation in n-alkane melts
… (C8), n-eicosane (C20), and C150, using a united atom force field, which is able to reproduce physical quantities related to the solid-liquid phase transition in n-alkanes. Using a 3D Ising model, we proved that the size of the largest nucleus in the system, nmax, is the controlling …
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Lower bounds to eigenvalues by the method of arbitrary choice without truncation
… is presented and tested on the helium atom. This method is attractive because it does not require knowledge of the eigenvalues or eigenvectors of the base problem. In application, however, it is shown that the method is disappointing for two reasons: 1) the method does not guarantee …
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Atomistic simulation of self-organization in semiconducting polymers and polypeptides with molecular dynamics and Monte Carlo methodologies
… in soft nanostructured materials by means of atomistic simulations based on Molecular Dynamics (MD) and Monte Carlo (MC) methods. The latter involves the design and implementation of new stochastic (i.e., non-dynamic) algorithms capable of overcoming the problem of long relaxation times …