3,519 research outputs found

    Molecular theory of solvation: Methodology summary and illustrations

    Full text link
    Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction potential force field, it uses diagrammatic analysis of the solvation free energy to derive integral equations for correlation functions between molecules in solution in the statistical-mechanical ensemble. The infinite chain of coupled integral equations for many-body correlation functions is reduced to a tractable form for 2- or 3-body correlations by applying the so-called closure relations. Solving these equations produces the solvation structure with accuracy comparable to molecular simulations that have converged but has a critical advantage of readily treating the effects and processes spanning over a large space and slow time scales, by far not feasible for explicit solvent molecular simulations. One of the versions of this formalism, the three-dimensional reference interaction site model (3D-RISM) integral equation complemented with the Kovalenko-Hirata (KH) closure approximation, yields the solvation structure in terms of 3D maps of correlation functions, including density distributions, of solvent interaction sites around a solute (supra)molecule with full consistent account for the effects of chemical functionalities of all species in the solution. The solvation free energy and the subsequent thermodynamics are then obtained at once as a simple integral of the 3D correlation functions by performing thermodynamic integration analytically.Comment: 24 pages, 10 figures, Revie

    Parametric CAD modeling: An analysis of strategies for design reusability

    Get PDF
    CAD model quality in parametric design scenarios largely determines the level of flexibility and adaptability of a 3D model (how easy it is to alter the geometry) as well as its reusability (the ability to use existing geometry in other contexts and applications). In the context of mechanical CAD systems, the nature of the feature-based parametric modeling paradigm, which is based on parent-child interdependencies between features, allows a wide selection of approaches for creating a specific model. Despite the virtually unlimited range of possible strategies for modeling a part, only a small number of them can guarantee an appropriate internal structure which results in a truly reusable CAD model. In this paper, we present an analysis of formal CAD modeling strategies and best practices for history-based parametric design: Delphi's horizontal modeling, explicit reference modeling, and resilient modeling. Aspects considered in our study include the rationale to avoid the creation of unnecessary feature interdependencies, the sequence and selection criteria for those features, and the effects of parent/child relations on model alteration. We provide a comparative evaluation of these strategies in the form of a series of experiments using three industrial CAD models with different levels of complexity. We analyze the internal structure of the models and compare their robustness and flexibility when the geometry is modified. The results reveal significant advantages of formal modeling methodologies, particularly resilient techniques, over non-structured approaches as well as the unexpected problems of the horizontal strategy in numerous modeling situations. (C)2016 Elsevier Ltd. All rights reserved.Camba, JD.; Contero, M.; Company, P. (2016). Parametric CAD modeling: An analysis of strategies for design reusability. Computer-Aided Design. 74:18-31. doi:10.1016/j.cad.2016.01.003S18317
    corecore