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Ground‐state structures of polymers
Author(s) -
Hauck J.,
Mika K.
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1144
Subject(s) - k nearest neighbors algorithm , enthalpy , ground state , entropy (arrow of time) , polymer , combinatorics , thermodynamics , crystallography , statistical physics , physics , chemistry , materials science , mathematics , computer science , quantum mechanics , nuclear magnetic resonance , artificial intelligence
Two‐ and three‐dimensional structures A x B y can be characterized by the numbers T 1 and T 2 of nearest and next‐nearest neighbors of the same kind. A small number of structures at the border of the T 1 , T 2 structure map is stabilized by enthalpy compared to an increased number of entropy stabilized structures. About 60 three‐dimensional structures with T 1 =2 nearest neighbors of all A atoms are suitable for infinite chains of polymers like (CH) ∞ , (CHCH 2 ) ∞ , or (CH 2 ) ∞ . © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1944–1955, 2001
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