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DL_POLY_2 adaptations for solvation studies

Abstract : Adaptations of the mol. dynamics engine DL_POLY\₂ were recently made to facilitate the investigation of questions arising mainly in the study of solvation dynamics. This paper presents the new facilities, with consideration of practical points for their efficient use and illustrative results obtained with them. Supplementary Information provides further details of their implementation to encourage future improvements and extensions. The adaptations of DL_POLY\₂ for solvation studies are: species by species and inter-species breakdown of the total energy for systems contg. several species, such as solns. or models of adsorption, with, as an illustration, diffusion of a particular water mol. in a microporous silica zeolite, silicalite. The new facilities allow correlation of the trajectory of the mol. with its interaction with the host matrix. Solvation-induced spectral shifts, illustrated by the absorption shift and Stokes shift of a cyanoarom. dye in soln. in methanol. We discuss the relative importance of different contributions to the total spectral shift. Free energies by thermodn. integration, illustrated by calcn. of the excess free energy of liq. dimethylsulfoxide. We examine the use of different weighting functions for the mixed Hamiltonian to avoid or to delay divergence in thermodn. integration.
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Submitted on : Wednesday, May 12, 2021 - 1:26:08 PM
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P-A Cazade, Patrice Bordat, Isabelle Baraille, Ross Brown, W Smith, et al.. DL_POLY_2 adaptations for solvation studies. Molecular Simulation, Taylor & Francis, 2011, 37, pp.43 - 52. ⟨10.1080/08927022.2010.517531⟩. ⟨hal-03225298⟩



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