Theoretical study ofμ + site in YBa2Cu3O x site in YBa2Cu3O x

The muon is a useful probe of magnetic fields in superconductors, but knowing the field seen by the muon is often of limited value until we know where the muon is in the crystal lattice. Here we employ two independent theoretical methods to search for candidate muon sites:the potential energy field method, which seeks the minimum of the electrostatic potential of theμ ⁺, and themagnetic dipolar field method, which compares the calculated magnetic field (due to host electronic or nuclear dipolar fields) with the observed local fields at the muon. Work supported by Canadian NRC and NSERC.     

Axial resonances of Ar + ions observed in a linear Paul trap

Non-neutral plasmas composed of 10⁶ to 10⁷ Ar⁺ ions were confined in a linear Paul trap which had a non-harmonic electrostatic potential in axial direction. Axial resonances were observed by applying additional RF electric field and detecting axially ejected ions. It was found that the resonance frequencies shifted as a function of the ion number, the amplitude of additional RF electric field, and the applied electrostatic potential for the axial confinement.      

A new force field for the adsorption of H2, O2, N2, CO,H2O,and H2S gases on alkali doped carbon nanotubes

The main goal of this work is the generation of a new force field data set to the interaction of several gases such as H₂, O₂, N₂, CO, H₂O, and H₂S with alkali cation-doped carbon nanotubes (CNTs) using ab initio calculations at the MP2(full)/6-311++G(d,p) level of theory. Different alkali cations including Li⁺, Na⁺_, K⁺ and Cs⁺ were used to dope in the CNT. The calculated potential energy curve for the interaction of each gas molecule with each alkali cation-doped CNTs was fitted to an analytical potential function to obtain the parameters of the potential function. A modified Morse potential function was selected for the fitting in which the electrostatic interactions has been accounted by adding the β/r term to the Morse potential. The accuracy of the calculated force field was checked via Grand Canonical Monte Carlo (GCMC) simulation of the H₂ adsorption on Li-doped graphite and Li-doped CNT. The results of these simulations were compared with the experimental measurements and the closeness of the simulation results with the experimental data indicated the accuracy of the proposed force field. The main merit of this work is the derivation of a specific force field for interaction of each of six gases with four alkali cation-doped CNT, which can be used in molecular simulation of these 24 of systems. The simulation results showed the increase of the H₂ adsorption capacity of nanotube and graphite up to 50% and 10%, respectively, due to the insertion of Li ions.     

Electric dipole moment calculations of molecules with sixteen valence electrons

The field gradient fluctuation at the Li⁺ nucleus in dilute aqueous solution is calculated via Monte Carlo simulations of Li⁺ + nH₂O clusters (n = 6, 50 and 150). The intermolecular potentials and the lithium field gradient function, necessary for the simulations, are based on ab initio quantum mechanical calculations. It is found that the dominant contribution to the field gradient fluctuation at the lithium nucleus comes from the water molecules in the first shell. Furthermore, it is the lateral displacement of these molecules that causes the largest fluctuation. The contribution from the rotation of a water molecule is of minor importance. The field gradient at a lithium nucleus arising from a water molecule is badly described in a simple electrostatic model.     

CoMFA and CoMSIA of diverse pyrrolidine analogues as dipeptidyl peptidase IV inhibitors: active site requirements

The inhibition of dipeptidyl peptidase IV (DPP-IV) has emerged as an attractive target in the treatment of type 2 diabetes. In view of this development, a critical analysis of structural requirements of the DPP-IV inhibitors is envisioned to identify the significant features toward design of selective inhibitors. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) contour plots of pyrrolidine based analogues are used to analyze the structural requirements of a DPP-IV active site. The CoMFA model has shown a cross-validated q ² of 0.651 with a non-cross-validated r ² of 0.882 and explained 70.6% variance in the activity of external test compounds. In this, the steric and electrostatic fields have respectively contributed 59.8 and 40.2%, respectively, to the explained activity of the compounds. The CoMSIA model has shown optimum predictivity (cross-validated q ² = 0.661; non-cross-validated r ² = 0.803; external test set’s predictive r ² = 0.706) with four molecular fields namely, steric, electrostatic, hydrogen bond (HB)-donor, and HB-acceptor. The contour plots of molecular fields resulting from these studies have suggested: (i) steric restriction with small electron rich substituent at 2- and 3-position of pyrrolidine ring, (ii) presence of electropositive ring linker between the pyrrolidine head and aryl tail, (iii) presence of electron-rich groups around the aryl tail moiety, and (iv) presence of sulfonamide between the ring linker and aryl tail which would increase DPP-IV binding affinity of the compounds. These findings will help in the design of structurally related/new compounds as potential DPP-IV inhibitors.     

Saturation of Electrostatic Potential: Exactly Solvable 2D Coulomb Models

We test the concepts of renormalized charge and potential saturation, introduced within the framework of highly asymmetric Coulomb mixtures, on exactly solvable Coulomb models. The object of study is the average electrostatic potential induced by a unique “guest” charge immersed in a classical electrolyte, the whole system being in thermal equilibrium at some inverse temperature β. The guest charge is considered to be either an infinite hard wall carrying a uniform surface charge or a charged colloidal particle. The systems are treated as two-dimensional; the electrolyte is modelled by a symmetric two-component plasma (TCP) of point-like ±e charges with logarithmic Coulomb interactions. Two cases are solved exactly: the Debye–Hückel limit β e²→ 0 and the Thirring free-fermion point β e²=2. The results at the free-fermion point can be summarized as follows: (i) The induced electrostatic potential exhibits the asymptotic behavior, at large distances from the guest charge, whose form is different from that obtained in the Debye–Hückel (linear Poisson–Boltzmann) theory. This means that the concept of renormalized charge, developed within the nonlinear Poisson–Boltzmann (PB) theory to describe the screening effect of the electrolyte cloud, fails at the free-fermion point. (ii) In the limit of an infinite bare charge, the induced electrostatic potential saturates at a finite value in every point of the electrolyte region. This fact confirms the previously proposed hypothesis of potential saturation.     

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]⁺[B(CN)₄]^?. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard–Jones parameters for the [B(CN)₄]^? anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.     

TIGHT MACH-STYLE CONNECTION BETWEEN THE EINSTEIN MASS-ENERGY AND INERTIA-GRAVITY EQUIVALANCES. REMARKS ON A RECENT EXPERIMENT BY MIKHAILOV

Equivalence of the two famous Einstein equivalences is, U denoting the cosmological potential, expressed à la Mach as U=c ². The electrostatic analog is induction of an extra mass –c ^–2eV (esu) in an electron immersed in the constant Coulomb potential c=Q/R enclosed in a charged sphere. This effect has been evidenced in a recent experiment by Mikhailov.     

Exact Scalar Field Inflationary Solution in Rainbow Universe

Using the Friedmann equation in rainbow Universe, we obtain an exact scalar field Inflationary Solution, which is a modification of the exact scalar field with negative potential −V ₀+m ² φ ²/2. Because the rainbow metric is Finsler metric, the result in this paper implies that the research of Finsler geometry in Cosmology should lead to several new physics theories.     

Accuracy of mean field approximations for atoms and molecules

We estimate the accuracy of the mean field approximation induced by the Thomas-Fermi potential for the ground state energy of atoms and molecules. Taking the Dirac exchange correction into account, we show the error to be of the formO(Z ^5/3– )+D for any <2/231 as the total nuclear chargeZ becomes large.D is an electrostatic energy of the difference density that measures the deviation of the mean field groud state from self-consistency.     

乙醇-水团簇分子形成激基缔合物及荧光发射机理研究

紫外光照射具有特殊结构的长链式乙醇-水团簇分子时,处于激发态和基态的分子形成了分子间激基缔合物,并发射荧光.根据实验结果分析和能量转移理论可知,激发态单分子和激基缔合物间形成了电子迁移洛合物并发生了能量转移.根据Mulliken理论对电子迁移洛合物进行量子力学处理,得出了团簇分子在基态和激发态能量E^b_N和E^b_E以及由于电子迁移而引起的静电相互作用能E^s;根 关键词： 荧光光谱 激基缔合物 电子迁移 乙醇-水团簇     

The gravitational and electrostatic fields far from an isolated Einstein-Maxwell source

The exterior solution for an arbitrary charged, massive source is studied as a static deviation from the Reissner-Nordström metric This is reduced to two coupled ordinary differential equations for the gravitational and electrostatic potential functions. The homogeneous equations are explicitly solved in the particular caseq ²=m ², obtaining a multipole expansion with radial hypergeometric dependence for both potentials. In the limiting case of a neutral source, the equations are shown to coincide with recent results by Bondi and Rindler.     

强激光与高密度气体相互作用中电子和离子加速的数值模拟

在现有的一维粒子模拟程序的基础上发展了带光电离和碰撞电离及蒙特卡罗两体碰撞的模拟程序(1D PIC-MCC). 用此程序模拟研究了短脉冲激光与He气靶相互作用时电子和离子的加速过程. 研究表明当强激光与过临界密度的微米厚度的平面靶相互作用时，靶前表面物质将被激光脉冲前沿迅速离化；新生的电子被激光场有质动力加速成为高能电子，这些电子穿入到靶内，通过电子碰撞电离离化靶内物质；一部分高能电子穿透靶后，会在靶的后表面形成强的电荷分离场，该场迅速离化靶后表面物质，同时使得后表面离子得到加速. 部分穿透靶的超热电子将被电荷分离场重新拉回靶内，在靶的前后表面振荡. 一些振荡电子在此过程中得到电荷分离场加速，离开前表面，在前表面也形成电荷分离场，使前表面离子得到加速. 关键词： 激光等离子体 光电离和碰撞电离 电子加速 离子加速     

Planar Three-Body Problem with Calogero Interactions and a Magnetic Field

Energy levels of three particles moving in two dimensions in the presence of an external magnetic field are computed by means of the 1/N-expansion, where N is roughly the angular momentum. The interparticle interaction is taken as the Calogero potential, r ²/6 +β ²/r ². The harmonicoscillator (β→ 0) and Wigner (β→∞) limits are reproduced exactly. Level ordering as a function of β and the magnetic field is studied. The results are in excellent qualitative agreement with numerical calculations for three electrons in a parabolic GaAs quantum dot. Received July 24, 1995; revised November 20, 1995; accepted for publication February 6, 1996     

Bromine metallization studied by X-ray absorption spectroscopy

The experimental data carried out by M?ssbauer and magnetic resonances investigations of the structural phase transitions in K₂ZnCl₄ crystals are discussed by a simple electrostatic model, calculating, the lattice contributions to the local electric potential V(r), electric field intensity E(r) and electric field gradient tensor, (r) and taking into account both the fractional electric point charges and rigid lattice approximations. The validity of the model is proved by a good fit of the computing results and experimental data of quadrupole splitting parameters at K sites obtained by ³⁹K-NMR methods in high temperature incommensurate phase ( Pnam symmetry). The experimental results obtained by M?ssbauer and EPR methods in commensurate phase (Pna2₁ symmetry) of iron and copper doped K₂ZnCl₄ crystals are explained by relaxing the rigid lattice approximation. The insertion of probe ions appear to be done on not-exactly-Zn²⁺ site. Received 3 February 1999 and Received in final form 4 May 1999     

Atomistic simulations of liquid water using Lekner electrostatics

Equilibrium molecular dynamics simulations have been performed for liquid water using three different potential models in the NVT and NPT ensembles. The flexible SPC model, the rigid TIP4P model and the rigid/polarizable TIP4P-FQ potential were studied. The Lekner method was used to handle long range electrostatic interactions, and an efficient trivariate cubic spline interpolation method was devised for this purpose. A partitioning of the electrostatic interactions into medium and long range parts was performed, and the concomitant use of multiple timestep techniques led to substantially enhanced computation speeds. The simulations were carried out using 256 molecules in the NVT ensemble at 25°C and 997 kg m^?3 and in the NPT ensemble at 25°C and 1 bar. Various dynamic, structural, dielectric, rotational and thermodynamic properties were calculated, and it was found that the simulation methodologies performed satisfactorily vis-à-vis previous simulation results and experimental observations.     

Self‐assembled monolayers of mercaptosuccinic acid monolayers on silver and gold surfaces designed for protein binding. Part II: vibrational spectroscopy studies on cytochrome c immobilization

An attempt has been made for using MSA‐modified electrodes as linkage monolayers for electrostatic and covalent binding of cytochrome c (Cc). For MSA monolayers grown from an aqueous solution on Ag, attachment of Cc in its native state is proved in the case of covalent bonding. Electrostatic immobilization of Cc at pH 7 results in presence of at least some amount of Fe²⁺ high‐spin configuration and/or Fe³⁺ oxidation state. Native protein Fe²⁺ low‐spin state of Cc is observed after applying a negative potential to the Ag electrode. The influence of the solvent used for the preparation of the MSA monolayer and thiol surface coverage of the Ag surface was studied. It was shown that the key factor to obtain the native structure of Cc is the successful blocking of the metal surface by the MSA linking layer. IRRAS measurements of MSA on monocrystalline gold (111) at neutral pH confirm the successful electrostatic Cc immobilization, which preserves the Fe²⁺ oxidation state of the chromophore on this substrate. Copyright © 2007 John Wiley & Sons, Ltd.     

Aspects of electrostatics in a weak gravitational field

Several features of electrostatics of point charged particles in a weak, homogeneous, gravitational field are discussed using the Rindler metric to model the gravitational field. Some previously known results are obtained by simpler and more transparent procedures and are interpreted in an intuitive manner. Specifically: (a) We discuss possible definitions of the electric field in curved spacetime (and noninertial frames), argue in favour of a specific definition for the electric field and discuss its properties. (b) We show that the electrostatic potential of a charge at rest in the Rindler frame (which is known and is usually expressed as a complicated function of the coordinates) is expressible as A ₀ = q/λ where λ is the affine parameter distance along the null geodesic from the charge to the field point. (c) This relates well with the result that the electric field lines of a charge coincide with the null geodesics; that is, both light and the electric field lines ‘bend’ in the same manner in a weak gravitational field. We provide a simple proof for this result as well as for the fact that the null geodesics (and field lines) are circles in space. (d) We obtain the sum of the electrostatic forces exerted by one charge on another in the Rindler frame and discuss its interpretation. In particular, we compare the results in the Rindler frame and in the inertial frame and discuss their consistency. (e) We show how a purely electrostatic term in the Rindler frame appears as a radiation term in the inertial frame. (In part, this arises because charges at rest in a weak gravitational field possess additional weight due to their electrostatic energy. This weight is proportional to the acceleration and falls inversely with distance—which are the usual characteristics of a radiation field.) (f) We also interpret the origin of the radiation reaction term by extending our approach to include a slowly varying acceleration. Many of these results might have possible extensions for the case of electrostatics in an arbitrary static geometry.     

Tachyon field in cosmology

We study cosmological effects of homogeneous tachyon field as dark energy. We concentrate on two different scalar field potentials, the inverse square potential and the exponential potential. These models have a unique feature that the matter density parameter and the density parameter for tachyons remain comparable for a large range in red-shift. It is shown that there exists a range of parameters for which the universe undergoes an accelerated expansion and the evolution is consistent with structure formation requirements. For a viable model we require fine tuning of parameters comparable to that in ACDM or in quintessence models. For the exponential potential, the accelerated phase is followed by a phase witha(t) α t ^2/3 thus eliminating a future horizon.     

The intermolecular potential of HF

The functional form of separate contributions to the intermolecular potential between small dipolar molecules has been analysed using the HF intermolecular potential as an example. The SCF energy was partitioned into first order electrostatic and exchange terms and higher order terms, called the polarization energy, which can be obtained by iterating the wavefunction to self consistency. A comparison was made for each term between a bipolar expansion about a single centre in each molecule and spherically symmetric site-site models. The overlap dependent part of the electrostatic energy could be combined with the exchange energy to give a single term which we call the repulsion energy and this was most accurately represented by a six term bipolar expansion. The polarization energy has a long range (R ^-6) component and an overlap dependent component and both could be separately represented by a two-term bipolar expansion. A semiempirical estimate was made of the dispersion energy and the total potential predicts a geometry of the HF dimer in good agreement with experiment. The predicted binding energy of the dimer is 17 kJ mol^-1 which is slightly smaller than a previous empirical estimate (23 kJ mol^-1).