A partially incoherent rate theory of long-range charge transfer in deoxyribose nucleic acid

A quantum chemistry based Green's function formulation of long-range charge transfer in deoxyribose nucleic acid (DNA) double helix is proposed. The theory takes into account the effects of DNA's electronic structure and its incoherent interaction with aqueous surroundings. In the implementation, the electronic tight-binding parameters for unsolvated DNA molecules are determined at the HF/6-31G* level, while those for individual nucleobase-water couplings are at a semiempirical level by fitting with experimental redox potentials. Numerical results include that: (i) the oxidative charge initially at the donor guanine site does hop sequentially over all guanine sites; however, the revealed rates can be of a much weaker distance dependence than that described by the ordinary Ohm's law; (ii) the aqueous surroundings-induced partial incoherences in thymine/adenine bridge bases lead them to deviate substantially from the superexchange regime; (iii) the time scale of the partially incoherent hole transport through the thymine/adenine pi stack in DNA is about 5 ps. (C) 2002 American Institute of Physics.

Theory of terahertz-photocurrent resonances in miniband superlattices

The currents of de and ac components and their phase-angle cosines for a superlattice under a direct bias and alternating field are calculated with the balance equations. It is found that the de currents as functions of the direct field show resonance peaks at the fields corresponding to the Bloch frequency equal to n omega. With increasing alternating field intensity the resonance peaks of higher harmonic increase, and simultaneously the first peak caused by the de field decreases. The results are in good agreement with the experimental results, indicating that this resonance can be understood in terms of electron acceleration within the miniband, i.e., it is a bulk superlattice effect, rather than caused by the electric-field localization mechanism (Wannier Stark ladder). The phase-angle cosine for the first harmonic cos phi(1) becomes negative when the Bloch frequency increases to be larger than the frequency of the ac field omega, and it also shows resonance peaks at the resonance frequencies n omega. The negative cos phi(1) may cause the energy transferred to the alternating field, i.e., oscillation of the system.

Experimental investigation of production behavior of methane hydrate under ethylene glycol injection in unconsolidated sediment

This article investigates the gas production behavior from methane hydrate (MH) in porous sediment by injecting ethylene glycol (EG) solution with the different concentrations and the different injection rates in an one-dimensional experimental apparatus. The results suggest that the gas production process can be divided into the four stages: (1) the initial injection, (2) the EG diluteness, (3) the hydrate dissociation, and (4) the remained gas output. Nevertheless, the water production rate keeps nearly constant during the whole production process. The production efficiency is affected by both the EG concentration and the EG injection rate, and it reaches a maximum with the EG concentration of 60 wt %.

THEORY OF THE ELECTRONIC-STRUCTURE OF POROUS SI

A theoretical model for the electronic structure of porous Si is presented. Three geometries of porous Si (wire with square cross section, pore with square cross section, and pore with circular cross section) along both the [001] and [110] directions are considered. It is found that the confinement geometry affects decisively the ordering of conduction-band states. Due to the quantum confinement effect, there is a mixing between the bulk X and GAMMA states, resulting in finite optical transition matrix elements, but smaller than the usual direct transition matrix elements by a factor of 10(-3). We found that the strengths of optical transitions are sensitive to the geometry of the structure. For (001) porous Si the structure with circular pores has much stronger optical transitions compared to the other two structures and it may play an important role in the observed luminescence. For this structure the energy difference between the direct and the indirect conduction-band minima is very small. Thus it is possible to observe photoluminescence from the indirect minimum at room temperature. For (110) porous Si of similar size of cross section the energy gap is smaller than that of (001) porous Si. The optical transitions for all three structures of (110) porous Si tend to be much stronger along the axis than perpendicular to the axis.

Thermodynamic theory of the Tolman's length

There still exists controversy on the sign and magnitude of the Tolman's length and the Tolman's gap. Further experimental, computational and theoretical investigations on them are needed to solve this problem. In 2006, Blokhuis and Kuipers obtained a rigorous relationship between the Tolman's length and other thermodynamic quantities for the single-component liquid-vapour system. In the present paper, we derive two general relationships between the Tolman's length and other thermodynamic quantities for the single-component liquid vapour system. The relationship derived by Blokhuis and Kuipers and an earlier result turn out to be two special cases of our results.

BRST invariant theory of a generalized 1+1 Dimensional nonlinear sigma model with topological term

We give a generalized Lagrangian density of 1 + 1 Dimensional O( 3) nonlinear sigma model with subsidiary constraints, different Lagrange multiplier fields and topological term, find a lost intrinsic constraint condition, convert the subsidiary constraints into inner constraints in the nonlinear sigma model, give the example of not introducing the lost constraint. N = 0, by comparing the example with the case of introducing the lost constraint, we obtain that when not introducing the lost constraint, one has to obtain a lot of various non-intrinsic constraints. We further deduce the gauge generator, give general BRST transformation of the model under the general conditions. It is discovered that there exists a gauge parameter beta originating from the freedom degree of BRST transformation in a general O( 3) nonlinear sigma model, and we gain the general commutation relations of ghost field.

Investigation of Degradation Behavior of Polymer on Surface of Film Due to the Existence of Monochromatic X-ray

Degradation and its temperature dependence of poly(methyl methacrylate) (PMMA) in the blend film of PMMA/SAN were investigated via ire-situ X-ray photoelectron spectroscopy(XPS). The results show that thermal degradation of PMMA takes place at 185, 130, 80 degrees C and even room temperature due to the existence of monochromatic X-ray. Furthermore, the degradation rate depends crucially on the experiment temperature.