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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.

Canada, Structure, Drops

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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.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Salicylic Acid, Salicylic acids, Chemical synthesis, Schiff bases

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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.

Alkanes, Mechanical properties, Methyl methacrylate

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