Document Detail

Conformations of a dipolar solute in a Stockmayer solvent channel.
MedLine Citation:
PMID:  23050989     Owner:  NLM     Status:  Publisher    
A wide range of molecules, from inorganic to biological, self-assemble on surfaces. Previous studies have elucidated many features of solute reorganization on surfaces using coarse-grained modeling, implicit solvent, and constraints such as chemically bonding the solute to the surface. Using molecular dynamics simulations under various combinations of interaction parameters, solute fractions and solute dipole moment, we study the redistribution of freely-rotating dipolar solute molecules, solvated by a water-like Stockmayer solvent, initially adhered on a face-centered cubic substrate. The balance of attractive and repulsive forces is essential for acquiring a particular stable configuration. Here we show that the adsorbed molecules redistribute into different configurations--wetting film, and non-wetting, partial-wetting, and pseudo-wetting drops--depending on parameter values. We observe that the pseudo-partial wetting drop is transient, and its rate of spreading fluctuates, slowing to near zero as it passes through particular conformations before reaching an equilibrium thin film. Strong attraction between solute molecules yields a droplet with a net dipole moment. High solute fraction leads to a pancake-like conformation, arising from a balance of surface tension and van der Waals forces. This study augments our understanding of the evolution of aggregates in biological systems, and also the design of polymers for self-assembled monolayers for industrial applications.
Seth Lichter; Jane Wang; Taeil Yi
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-11
Journal Detail:
Title:  Langmuir : the ACS journal of surfaces and colloids     Volume:  -     ISSN:  1520-5827     ISO Abbreviation:  Langmuir     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9882736     Medline TA:  Langmuir     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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