Scripting approach in hybrid organic-inorganic condensation simulation: The GPTMS proof-of-concept

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1215-1236

  Maly, Marek ^a,b   Posocco, Paola ^c   Fermeglia, Maurizio ^c   Pricl, Sabrina ^c  

^a J E PURKINJE UNIVERSITY   (Czech Republic)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^c UNIVERSITY OF TRIESTE   (Italy)

Author keywords

Condensation reaction; GPTMS; Molecular dynamics; Perl scripting; Thermophysical properties

Indexed keywords

3D NETWORKS; APPLICATIONS.; ATOMISTIC MODELS; CHEMICAL CALCULATIONS; CLOSE PROXIMITIES; COMPUTATIONAL STRATEGIES; CONDENSATION SIMULATIONS; CROSSLINKED NETWORKS; CROSSLINKING REACTIONS; CYCLIC STRUCTURES; EXPERIMENTAL DATUMS; FORCE FIELDS; GPTMS; MECHANICAL MODULUS; MODEL CONSTRUCTIONS; OPTIMISATION; PERL SCRIPTING; SIMULATION RESULTS; SOFTWARE PLATFORMS; SOL - GELS; THERMOPHYSICAL PROPERTIES; TRIMETHOXY SILANES;

BENCHMARKING; CHEMICAL PROPERTIES; COLLOIDS; CONDENSATION; CONDENSATION REACTIONS; CROSSLINKING; DYNAMICS; FILMS; GELATION; KETONES; MATERIALS PROPERTIES; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; QUANTUM CHEMISTRY; REACTION KINETICS; SILICA; STUDIOS; THERMODYNAMIC PROPERTIES; THREE DIMENSIONAL;

HYBRID MATERIALS;

EID: 56749150713     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802235706     Document Type: Article

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