Please use this identifier to cite or link to this item:
Type: Artigo de periódico
Title: Solvation Of Purine Alkaloids In Supercritical Co2 By Molecular Dynamics Simulations
Author: Favero F.W.
Skaf M.S.
Abstract: A molecular dynamics (MD) computer simulation study is presented for the solvation of purine alkaloids (caffeine, theophylline, and theobromine) in supercritical CO2 at 313 K and density in the range 0.117-0.94 g/cm3 using force fields that treat all atoms explicitly. The work discusses the local density augmentation effect in these systems and provides molecular-level details for the solvent density maps around each solute for different pressures. © 2004 Elsevier B.V. All rights reserved.
Rights: fechado
Identifier DOI: 10.1016/j.supflu.2004.11.020
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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