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131.
Kenji Hirose Nobuhiko Kobayashi 《Physica E: Low-dimensional Systems and Nanostructures》2005,29(3-4):515
Using the recursion-transfer-matrix (RTM) method combined with nonequilibrium Green's function (NEGF) method, we study the electronic states and current–voltage (I–V) characteristics of junction systems with atomic-scale nanocontacts as a function of the distance between electrodes. We observe a strong nonlinear behavior in the I–V characteristics and correspondingly a gap structure appears in conductance. We find that such a nonlinear behavior emerges when the transport properties change from tunneling to ballistic regimes. 相似文献
132.
Summary Moment analysis is used to study two component perturbation chromatography with linear non-equilibrium adsorption. The interference between components is included through the adsorption equilibrium. In this work, the expressions for the first and second moments of two component pertubations have been obtained for the first time. They are just the vectorization of those for the single component system, and they clearly show the interference between components. These results could be applied to establish an experimental procedure to measure adsorption equilibrium and kinetic data. 相似文献
133.
A system of N Brownian particles suspended in a nonuniform heat bath is treated as a thermodynamic system with internal degrees of freedom, in this case their velocities and coordinates. Applying the scheme of nonequilibrium thermodynamics, one then easily obtains the Fokker-Planck equation for simultaneous Brownian motion of N particles in a temperature gradient. This equation accounts for couplings in the motion as a result of hydrodynamic interactions between particles. 相似文献
134.
E. Katzav 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,54(2):137-140
In the paper the role of long range interactions on the
growth of a volume conserving surface is studied using the Nonlocal
Conserved Kardar-Parisi-Zhang (NCKPZ) equation. It is shown that
previous theoretical predictions are inconsistent with an exact
one-dimensional result. This serves as a motivation for construction
of a Self-Consistent Expansion (SCE) that recovers the exact
one-dimensional result, and gives the scaling exponents in higher
dimensions as well. A possible application of this result to
colloidal systems is discussed. 相似文献
135.
136.
Olson Reichhardt CJ Reichhardt C Bishop AR 《The European physical journal. E, Soft matter》2007,22(1):11-15
Motivated by recent experiments on colloidal systems with
competing attractive and repulsive interactions,
we simulate a two-dimensional system of colloids
with competing interactions that can undergo fragmentation.
In the absence of any
other confining potential, the colloids can form stable clusters
depending on the strength of the short range attractive term.
By suddenly changing the strength of one of the interaction
terms we
find a rich variety of fragmentation behavior which is affected
by the existence of “magic” cluster numbers.
Such soft matter systems can
be used to construct artificial nuclei. 相似文献
137.
138.
139.
Accuracy assessment of the linear Poisson–Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid–protein complexes
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Federico Fogolari Alessandra Corazza Gennaro Esposito 《Journal of computational chemistry》2015,36(9):585-596
The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson–Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev–Bashford–Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson–Boltzmann model. © 2015 Wiley Periodicals, Inc. 相似文献
140.
利用分子光谱和基于密度泛函理论的第一性原理,采用改进的TPSSTPSS泛函方法对C、H、O原子用6-31G基组并添加极化和弥散函数,对La原子选用Def2-SV(P)赝势基组,研究La3+/乙醇溶液微团簇构型。优化计算La3+在水溶液中的溶剂化结构,得出气相中的优化结果可以近似代替液相结果的结论;理论优化计算La3+/乙醇溶液可能存在的结构构型的结果表明,溶剂化数n=6时结构最稳定。采用荧光光谱和核磁共振实验对结果进行了验证,表明La3+的加入使荧光强度显著增强,在高浓度时生成的团簇构型比较稳定,且随着溶剂化数目的增加,O—H键长增大,La3+使其附近的质子产生强大的屏蔽效应,化学位移向高场移动,溶剂化数n=6时绝对误差最小,最稳定,与理论计算结论相吻合。 相似文献