A test of improved force field parameters for urea: Molecular-dynamics simulations of urea crystals

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3455-3466

  Özpinar, Gül Altinbaş ^a,b   Beierlein, Frank R ^b   Peukert, Wolfgang ^b   Zahn, Dirk ^b   Clark, Timothy ^b  

^a BURSA TECHNICAL UNIVERSITY   (Turkey)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Crystal simulations; Force field; Molecular dynamics; Urea

Indexed keywords

NANOCRYSTAL; UREA;

ARTICLE; CHEMICAL STRUCTURE; ENTHALPY; FORCE; MELTING POINT; MOLECULAR DYNAMICS; MOTION; PRIORITY JOURNAL; SIMULATION; SURFACE PROPERTY; TEMPERATURE;

ALGORITHMS; CRYSTALLIZATION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; TRANSITION TEMPERATURE; UREA;

EID: 84864656586     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1336-5     Document Type: Article

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