Molecular dynamics studies of the stability of water/n-heptane interfaces with adsorbed naphthenic acids
Article Abstract:
Molecular dynamics (MD) simulation is used to study the stability and molecular origin of nanometer-sized water clusters in n-heptane, with the full coverage of adsorbed 6-methyl-2-naphthatenepropionic acid at the water/n-heptane interfaces, at two temperatures. The results show that the coalescence of two water clusters fully covered by naphthenic acid molecules is a low-probability event even at evaluated temperatures and the mobility of naphthenic acids is enhanced with more n-heptane molecules present outside a water droplet.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Digital logic circuit based on a single molecular system of salicylidene Schiff base
Article Abstract:
The salicylidene Schiff base N-3,5-dichloro-salicylidene-(S)-[alpha]-phenylethylamine (SPEA) is synthesized, characterized and stimulated by one optical input (UV light) and two chemical inputs (O[H.sup.-] and [Zn.sup.2++]). Under the individual actions of the O[H.sup.-] and [Zn.sup.2++] ion, and UV light and combination of these actions, a multi-input and multi-output mono molecular circuit is obtained, which responds to one optical and two chemical inputs producing two optical outputs.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Molecular dynamics study of the molecular weight dependence of surface tensions of normal alkanes and methyl methacrylate oligomers
Article Abstract:
Surface tensions (gamma) of normal alkanes and methyl methacrylate (MMA) oligomers at various molecular weights in the low molecular weight range are calculated using a new molecular dynamics simulation strategy. The MD simulations, even with the use of a generic force field, reproduced the experimentally observed molecular weight dependence of gamma for both series of oligomers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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