Biomedical subjects

Tomonari Sumi

Publications and source records attributed to Tomonari Sumi.

5 recordsLinked to original sources

PubMed2006

A crossover from metal to plasma in dense fluid hydrogen.

Thermodynamic properties in dense fluid hydrogen are studied by using a density-functional theory for electron-proton binary mixtures that is called quantal hypernetted-chain (QHNC) integral equation. A nonlocal approximation for the exchange-correlation potential in a finite-temperature Kohn-Sham equation is presented. Results obtained from the QHNC with the nonlocal approximation are compared with those obtained from the QHNC with a local density approximation. Temperature variation of thermodynamic quantities between 10(4) and 10(6) K are investigated along an isochor specified by a dimensionless density parameter of rs=0.5. These quantities obtained from the QHNCs show that a crossover from metal to plasma occurs around a temperature of T=1.78 x 10(5) K. Electrical resistivity Re of the dense fluid hydrogen evaluated from a Ziman formula [The Properties of Liquid Metals, edited by S. Takenohi (Wiley, New York, 1973)] extended to finite temperature is about 0.7 muOmega cm at T=10(4) K. The dense fluid hydrogen at the temperature can be considered as a metallic fluid, because the value is smaller than typical values of Re in alkali metals at room temperature. The Re slightly increases with the temperature increase, and the temperature valuation of Re is monotonic. We clearly show that the contribution from the electronic excited states plays an important role for the sharp crossover from the metal to the plasma, and that the crossover is interpreted as a crossover from degenerate electron gas to nondegenerate electron gas.

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PubMed2006

An interaction site model integral equation study of molecular fluids explicitly considering the molecular orientation.

We implemented an interaction site model integral equation for rigid molecules based on a density-functional theory where the molecular orientation is explicitly considered. In this implementation of the integral equation, multiple integral of the degree of freedom of the molecular orientation is performed using efficient quadrature methods, so that the site-site pair correlation functions are evaluated exactly in the limit of low density. We apply this method to Cl(2), HCl, and H(2)O molecular fluids that have been investigated by several integral equation studies using various models. The site-site pair correlation functions obtained from the integral equation are in good agreement with the one from a simulation of these molecules. Rotational invariant coefficients, which characterize the microscopic structure of molecular fluids, are determined from the integral equation and the simulation in order to investigate the accuracy of the integral equation.

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PubMed2005

Entropy- or enthalpy-driven collapse of strongly charged polymer chains in a one-component charged fluid of counterions or coions.

We applied a simulation method [T. Sumi and H. Sekino, J. Chem. Phys. 122, 194910 (2005)] to an infinitely dilute polyelectrolyte immersed in one-component charged fluids in order to investigate salt effects on its collapse. In this model system, the degree of freedom of the counterion (or the coion) is considered using a density-functional theory for polymer-solvent admixtures, while the oppositely charged ions are treated as a structureless background having the opposite charge. Results obtained by these simulations show that not only the counterion but also the coion makes the polymer chain collapsed. The effects by the coion are stronger than that by the counterion. Temperature variation of the gyration radius of the polymer chain immersed in the counterion is opposite to that in the coion: while the radius of gyration decreases as the temperature decreases in the case of the counterion, it decreases as the temperature increases in the case of the coion. From these results we conclude that the former is interpreted as an enthalpy-driven collapse caused by the screening effects of the counterion, whereas the latter is interpreted as an entropy-driven one due to the translational entropy of the coion.

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PubMed2004

A density-functional study for the liquid-vapor coexistence curve of nitrogen fluid.

We have used a density-functional theory based on the interaction site model to predict the liquid-vapor coexistence curve of nitrogen fluid. The pressure and chemical potential were calculated from thermodynamic integrations. The different paths of thermodynamic integration provide slightly different predictions for the liquid-vapor coexistence curve. However, these critical points and coexistence curves evaluated by the theory are in qualitative agreement with the experimental data. The theoretical coexistence curves scaled to critical constants agree with the experimental data quantitatively.

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PubMed2004

A path integral influence functional for excess electron in fluids: Density-functional formulation.

In this paper, we propose a path integral influence functional from a solvent to determine a self-correlation function of a quantum particle in classical simple fluid. It is shown that the influence functional is related to a grand potential functional of the pure solvent under a three-dimensional external field arising from a classical isomorphic polymer, on which the quantum particle is mapped. The influence functional can be calculated from the self-correlation function, the solute-solvent and the solvent-solvent pair correlation function. The obtained equation of the self-correlation function is applied to an excess electron problem in fluid helium. The Fourier path-integral Monte Carlo method is employed to perform the path integral of the electron. The solute-solvent pair correlation function is estimated from a reference interaction site model integral equation. These results obtained form our proposed influence functional and from that proposed by Chandler, Singh, and Richardson are compared with those provided by a path integral Monte Carlo simulation with the explicit helium solvent.

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