Prepeak in the structural factor. Inhomogeneous packings of Lennard-Jones atoms

This work reports on the effects of structural inhomogeneities within the models of spherical atomic packings on the radial distribution function (RDF) and the structural factor (SF). Models of inhomogeneous packings were constructed by removing some atoms from homogeneous packing according to a predetermined template. Thus various additional voids, leading to specific structural correlations of atoms on a middle scale (several atomic sizes), are introduced in the model. A dense noncrystalline packing of 27,000 Lennard-Jones atoms serves as the initial system. Three various templates were used, and models containing different fractions of additional voids were constructed with each of these templates. It is demonstrated that RDF is only slightly sensitive to such inhomogeneities; in contrast, the SF has additional peaks at small q, these peaks being notable even after removal of a small fraction of atoms. Some models yield a single narrow prepeak, which is akin to that observed in diffraction experiment for some glasses.     

Computer simulation study of intermolecular voids in unsaturated phosphatidylcholine lipid bilayers

Computer simulation of the liquid crystalline phase of five different hydrated unsaturated phosphadidylcholine (PC) lipid bilayers, i.e., membranes built up by 18:0/18:1omega9cis PC, 18:0/18:2omega6cis PC, 18:0/18:3omega3cis PC, 18:0/20:4omega6cis PC, and 18:0/22:6omega3cis PC molecules have been performed on the isothermal-isobaric ensemble at 1 atm and 303 K. (The notation n:domegapcis specifies the lipid tails: n refers to the total number of carbon atoms in the chain, d is the number of the methylene-interrupted double bonds, p denotes the number of carbons between the chain terminal CH(3) group and the nearest double bond, and cis refers to the conformation around the double bonds.) The characteristics of the free volume in these systems have been analyzed by means of a generalized version of the Voronoi-Delaunay method [M. G. Alinchenko et al., J. Phys. Chem. B 108, 19056 (2004)]. As a reference system, the hydrated bilayer of the saturated 14:014:0 PC molecules (dimyristoylphosphatidylcholine) has also been analyzed. It has been found that the profiles of the fraction of the free volume across the membrane exhibit a rather complex pattern. This fine structure of the free volume fraction profiles can be interpreted by dividing the membrane into three separate major zones (i.e., zones of the aqueous, polar, and apolar parts of the membrane) and defining five subzones within these zones according to the average position of various atomic groups in the membrane. The fraction of the free volume in the middle of the membrane is found to increase with increasing unsaturation of the sn-2 chain of the lipid molecule. This is due to the fact that with increasing number of methylene-interrupted double bonds the lipid tails become more flexible, and hence they do not extend to the middle of the membrane. It is found that there are no broad enough preformed channels in the bilayers through which small penetrants, such as water molecules, can readily go through; however, the existing channels can largely facilitate the permeation of these molecules.     

Soluble Groups and Varieties of <Emphasis Type="Italic">l</Emphasis>-Groups

A sufficient condition is given under which factors of a system of normal convex subgroups of a linearly ordered (l.o.) group are Abelian. Also, a sufficient condition is specified subject to which factors of a system of normal convex subgroups of an l.o. group are contained in a group variety . In particular, for every soluble l.o. group G of solubility index n, n ⩾ 2, factors of a system of normal convex subgroups are soluble l.o. groups of solubility index at most n − 1. It is proved that the variety of all lattice-ordered groups, approximable by linearly ordered groups, does not coincide with a variety generated by all soluble l.o. groups. It is shown that if is any o-approximable variety of l-groups, and if every identity in the group signature is not identically true in , then contains free l.o. groups.Supported by FP “Universities of Russia” grant UR. 04. 01. 001.__________Translated from Algebra i Logika, Vol. 44, No. 3, pp. 355–367, May–June, 2005.     

Effect of surface potential on the signal/noise ratio on a rapid-response photoresistor receiver with microwave bias

Theoretical and experimental investigations of the effect of surface potential on the response of a rapid-response photoresistor receiver with microwave bias are described. It is shown that the maximum signal/noise ratio when the threshold sensitivity is limited by circuit noise corresponds to minimum surface conductivity. The experimental results are compared with theoretical estimates.     

On the stability of bedrock in a neighborhood of two horizontal excavations

We study the stability of bedrock in a neighborhood of two parallel horizontal excavations of circular cross section using the variational method of solution with subsequent choice of coordinate functions in closed form or application of the finite element method. We give the values of the critical load as functions of the length of the bridge between the excavations. Three figures. Bibliography: 6 titles. Translated fromTeoreticheskaya i Prikladnaya Mekhanika, No. 22, pp. 16–20, 1991.     

The Franck—Condon principle for radiationless transitions in molecules and a selection rule for morse oscillators

The Franck—Condon (FC) principle for the tunnel radiationless transition (RT) is formulated. It reads that the RT occurs at constant values of the nuclear coordinates q* and of the classical momenta p*. However, unlike the optical transitions, q* and p* take non-physical values since the tunnel RT is a classically forbidden process. As a result of energy conservation, the potential surfaces of two given electronic states cross with one another at the nuclear configuration q*. It is concluded that the electronic-orbital selection rules and the numerical values of the purely electronic matrix elements are governed by the configuration q* rather than by the equilibrium nuclear configuration as was supposed previously. The configuration q* for the T₁ → S₀ intersystem crossing in aromatic hydrocarbons is described in terms of a large displacement of only one H atom from its equilibrium position along the CH bond (perhaps, there is also some out-of-plane displacement). Using the FC principle, it is found that the anharmonicity of the local CH bond vibrations results in a strong dependence of the T₁ → S₀ intersystem crossing rates upon the sign of the CH bond-length change between two given electronic states, Δq = R_T1 - R_S0. Namely, the following “selection rule” holds: these RTs are allowed at Δq < 0 and they are forbidden at Δq > 0, the prohibition factor being of the order of 10²–10⁴. Finally, an oscillatory dependence of the FC factors upon Δq is explained, using the FC principle, in terms of quantum interference in the total transition probability, of which the amplitude is a sum of the transition amplitudes due to different crossing points q*. The interference effects are believed to be insignificant for RTs in molecules with large energy gaps and so they are eliminated in the usual manner by adding up the partial probabilities rather than the partial amplitudes. The classical FC factor thus obtained smoothly depends upon Δq (and upon other parameters as well). This procedure also provides an analytical continuation of the FC factor to non-integral quantum numbers.