Cuiying Jian

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We elucidated the effect of inhomogeneity in solutes on the aggregation of our representative polyaromatic (PA) compounds through a series of molecular dynamics simulations. Two kinds of solutes, a single type of PA compounds and a mixture of four types of PA compounds, were simulated in toluene, n-heptane, and heptol (mixture of toluene and n-heptane). The(More)
A pair of gyradius ratios, defined from the principal radii of gyration, are used to generate a dimension map that describes the geometry of molecular aggregates in water and in organic solvents. Molecular dynamics simulations were performed on the aggregation of representative biomolecules and polyaromatic compounds to demonstrate application of the(More)
In this work, a series of molecular dynamics simulations were performed to investigate the effect of naphthenic acids (NAs) in early stage self-assembly of polyaromatic (PA) molecules in toluene. By exploiting NA molecules of the same polar functional group but different aliphatic/cycloaliphatic nonpolar tails, it was found that irrespective of the presence(More)
A series of molecular dynamics simulations were performed on the self-assembly of polyaromatic (PA) compounds in n-heptane. These compounds possess the same PA core but systematically varied side-chain lengths. Regardless of the side-chain lengths, the simulations revealed the formation of one-dimensional (1D) self-assemblies resulting mainly from parallel(More)
In this work, pendant drop techniques and molecular dynamics (MD) simulations were employed to investigate the effect of asphaltene concentrations on the interfacial tension (IFT) of the oil/water interface. Here, oil and asphaltene were represented by, respectively, common organic solvents and Violanthrone-79, and two types of concentration, i.e., bulk(More)
The early-stage competitive co-adsorption of interfacially active naphthenic acids (NAs) and polyaromatic (PA) molecules to a toluene-water interface from the bulk toluene phase was studied using molecular dynamics (MD) simulation. The NA molecules studied had the same polar functional group but different cycloaliphatic nonpolar tails, and a perylene(More)
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