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Equation‐of‐state parameters for pure polymers by molecular dynamics simulations
Author(s) -
Fermeglia Maurizio,
Pricl Sabrina
Publication year - 1999
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690451218
Subject(s) - molecular dynamics , statistical physics , meaning (existential) , relevance (law) , set (abstract data type) , equation of state , state (computer science) , dynamics (music) , thermodynamics , mathematics , computer science , physics , chemistry , computational chemistry , algorithm , epistemology , philosophy , law , political science , acoustics , programming language
Two new procedures, based on molecular mechanics and molecular dynamics computer simulations, are presented for estimating the PHSCT EOS and the LF EOS parameters of a set of four polymers of industrial relevance and to predict their PVT behavior. These new, original methods offer good results, are relatively inexpensive, are absolutely general, and can be applied in principle to any equation of state, provided the model parameters have a well‐defined physical meaning.