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M Nekovee

Publications and source records attributed to M Nekovee.

6 recordsLinked to original sources
PubMed2001

Lattice-Boltzmann simulations of self-assembly of a binary water-surfactant system into ordered bicontinuous cubic and lamellar phases.

We used our recently developed mesoscale amphiphilic lattice-Boltzmann method (Nekovee, M.; Coveney, P. V.; Chen, H.; Boghosian, B. M. Phys. Rev. E 2000, 62, 8282-8894) to investigate the dynamics of self-assembly of the bicontinuous cubic phase in a binary water-surfactant system, and the transition from the lamellar structure to a bicontinuous cubic phase. Our study provides insight into how such structures emerge as a result of competing molecular interactions between water and amphiphiles and among amphiphilic molecules themselves, and represents the first application of any lattice-Boltzmann model to amphiphilic systems in three dimensions.

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PubMed2001

Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas.

We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E(xc) of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e(xc) contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.

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PubMed2000

Lattice-boltzmann model for interacting amphiphilic fluids

We develop our recently proposed lattice-Boltzmann method for the nonequilibrium dynamics of amphiphilic fluids [H. Chen, B. M. Boghosian, P. V. Coveney, and M. Nekovee, Proc. R. Soc. London, Ser. A 456, 2043 (2000)]. Our method maintains an orientational degree of freedom for the amphiphilic species and models fluid interactions at a microscopic level by introducing self-consistent mean-field forces between the particles into the lattice-Boltzmann dynamics, in a way that is consistent with kinetic theory. We present the results of extensive simulations in two dimensions which demonstrate the ability of our model to capture the correct phenomenology of binary and ternary amphiphilic fluids.

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