A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers

Journal of Computational Chemistry

Volumn 28, Issue 5, 2007, Pages 877-889

  Siegert, Martin R ^a,b   Heuchel, Matthias ^a   Hofmann, Dieter ^a  

^a INSTITUTE OF MATERIALS RESEARCH   (Germany)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

DPD; Inverse Widom method; Particle deletion; Prediction; Solubility

Indexed keywords

AMORPHOUS MATERIALS; CODES (SYMBOLS); MATHEMATICAL MODELS; MECHANICAL PERMEABILITY; POLYMERS; SOLUBILITY;

AMORPHOUS POLYMERS; INVERSE WIDOM METHOD; MODEL SYSTEMS; PARTICLE DELETION;

PARTICLES (PARTICULATE MATTER);

BENZENE; DIMETICONE; NITROGEN; OXYGEN; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PARTICLE SIZE; SOLUBILITY;

ALGORITHMS; BENZENE; DIMETHYLPOLYSILOXANES; MODELS, MOLECULAR; NITROGEN; OXYGEN; PARTICLE SIZE; SOLUBILITY; SOLVENTS; WATER;

EID: 33947615167     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20594     Document Type: Article

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