Simple Potential Model Research Articles

Simple model potential for the description of elastic properties of single-layer graphene

A model potential for the description of elastic properties of single-layer graphene has been proposed. The potential is reduced to the two-dimensional Keating model at a small strain, but is also applicable to the description of the response of graphene to a finite in-plane strain.

The liquid⟷amorphous transition and the high pressure phase diagram of carbon

The phase diagram of carbon is mapped to high pressure using a computationally-tractable potential model. The use of a relatively simple (Tersoff-II) potential model allows a large range of phase space to be explored. The coexistence (melting) curve for the diamond crystal/liquid dyad is mapped directly by modelling the solid/liquid interfaces. The melting curve is found to be re-entrant and belongs to a conformal class of diamond/liquid coexistence curves. On supercooling the liquid a phase transition to a tetrahedral amorphous form (ta-C) is observed. The liquid ⟷ amorphous coexistence curve is mapped onto the pT plane and is found to also be re-entrant. The entropy changes for both melting and the amorphous ⟶ liquid transitions are obtained from the respective coexistence curves and the associated changes in molar volume. The structural change on amorphization is analysed at different points on the coexistence curve including for transitions that are both isochoric and isocoordinate (no change in nearest-neighbour coordination number). The conformal nature of the melting curve is highlighted with respect to the known behaviour of Si. The relationship of the observed liquid/amorphous coexistence curve to the Si low- and high-density amorphous (LDA/HDA) transition is discussed.

Development of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations

We present an atomistic potential for BiFeO3 based on the principles of bond-valence (BV) and bond-valence vector (BVV) conservation. The validity of this model potential is tested for both canonical ensemble (NVT) and isobaric–isothermal ensemble (NPT) molecular dynamics (MD) simulations. The model reproduces the ferroelectric-to-paraelectric phase transition in both NVT and NPT MD simulations and the temperature dependence of the local structure in BiFeO3. The calculated domain wall energies for 71°, 109°and 180° walls agree well with density functional theory results. The success of our simple model potential for BiFeO3 indicates that BV and BVV conservation provides a firm basis for the development of accurate atomistic potentials for complex oxides.

Time evolution of a small reactive system

We investigate the irreversible evolution of a small system in which a chemical reaction takes place. We have two main goals: the first requires to find an equation to produce a time-irreversible behavior,the second consists in introducing a simple exactly solvable model in order to understand basic facts in chemical kinetics. Our basic tool is the transition function counting the number of paths joining two points in the reactive coordinates system. An exact quantum Smoluchowski equation is derived for the reactive system in vacuum, in the presence of a solvent in equilibrium at any time with the reactive system a new Smoluchowski equation is obtained. The transition from a quantum regime to a classical one is discussed. The case of a reactive system not in equilibrium with its neighborhood is investigated in terms of path integral and via a partial differential function. Memory effects and closure assumptions are discussed. Using a simple potential model, the chemical rate constant is exactly calculated and questions such as the meaning of the activation energy or the physical content of the so-called prefactor are investigated.

The effects of transient, localized electric fields on equatorial electron acceleration and transport toward the inner magnetosphere

Motivated by recent observations of intense electric fields and elevated energetic particle fluxes within flow bursts beyond geosynchronous altitude (Runov et al., 2009, 2011), we apply modeling of particle guiding centers in prescribed but realistic electric fields to improve our understanding of energetic particle acceleration and transport toward the inner magnetosphere through model‐data comparisons. Representing the vortical nature of an earthward traveling flow burst, a localized, westward‐directed transient electric field flanked on either side by eastward fields related to tailward flow is superimposed on a nominal steady state electric field. We simulate particle spectra observed at multiple THEMIS spacecraft located throughout the magnetotail and fit the modeled spectra to observations, thus constraining properties of the electric field model. We find that a simple potential electric field model is capable of explaining the presence and spectral properties of both geosynchronous altitude and “trans‐geosynchronous” injections at higher L‐shells (L > 6.6 RE) in a manner self‐consistent with the injections' inward penetration. In particular, despite the neglect of the magnetic field changes imparted by dipolarization and the inductive electric field associated with them, such a model can adequately describe the physics of both dispersed injections and depletions (“dips”) in energy flux in terms of convective fields associated with earthward flow channels and their return flow. The transient (impulsive), localized, and vortical nature of the earthward‐propagating electric field pulse is what makes this model particularly effective.

Matter radii and wave function admixtures in 2n halo nuclei

In a simple potential model, we have computed matter radii for several 2n halo nuclei. Results are used to estimate wave function admixtures for these nuclei. Comparison is made with experimental and other calculated values. We propose a tighter limit on the binding energy of 19B : \(\ensuremath B_{2n}=0.55^{+0.20}_{-0.16}\) MeV, replacing the previous value of 0.5(4)MeV.

Modulated reheating by a curvaton

There might be a light scalar field during inflation which is not responsible for the accelerating inflationary expansion. Then, its quantum fluctuation is stretched during inflation. This scalar field could be a curvaton, if it decays at a late time. In addition, if the inflaton decay rate depends on the light scalar field expectation value by interactions between them, density perturbations could be generated by the quantum fluctuation of the light field when the inflaton decays. This is a modulated reheating mechanism. We study curvature perturbation in models where a light scalar field does not only play a role of curvaton but also induce modulated reheating at the inflaton decay. We calculate the nonlinearity parameters as well as the scalar spectral index and the tensor-to-scalar ratio. We find that there is a parameter region where nonlinearity parameters are also significantly enhanced by the cancellation between the modulated effect and the curvaton contribution. For the simple quadratic potential model of both inflaton and curvaton, both tensor-to-scalar ratio and nonlinearity parameters could be simultaneously large.

Molecular dynamics investigation on the deviation from stoichiometry in martensitic transformation

Abstract How the martensitic transformation in Ti–Ni alloy depends on the deviation from the stoichiometry is investigated by use of the molecular dynamics based on a simple model potential.

Progress in Modeling of Ion Effects at the Vapor/Water Interface

The behavior of halide salts at the vapor/water interface has been the focus of a tremendous amount of work in the past ten years. A molecular view of the interface has been introduced with the observation that large anions have some affinity for the interface, but a quantitative description of the driving forces that determine ion adsorption or repulsion at the interface is still missing. This review discusses recent developments that are based on classical and quantum-chemical molecular simulations as well as developments that are based on simple potential models.

Multi-field open inflation model and multi-field dynamics in tunneling

We consider a multi-field open inflation model, in which one of the fields dominates quantum tunneling from a false vacuum while the other field governs slow-roll inflation within the bubble nucleated from false vacuum decay. We call the former the tunneling field and the latter the inflaton field. In the limit of a negligible interaction between the two fields, the false vacuum decay is described by a Coleman-De Luccia instanton. Here we take into account the coupling between the two fields and construct explicitly a multi-field instanton for a simple quartic potential model. We also solve the evolution of the scalar fields within the bubble. We find our model realizes open inflation successfully. This is the first concrete, viable model of open inflation realized with a simple potential. We then study the effect of the multi-field dynamics on the false vacuum decay, specifically on the tunneling rate. We find the tunneling rate increases in general provided that the multi-field effect can be treated perturbatively.

The generalized approach to the equation of state of dense fluids

This article presents an attempt to consider the problem of the statistical-mechanic foundation of the equation of state of fluids within the framework of the generalized approach. A variant of the thermodynamic perturbation theory based on scaling transformation of the partition function has been applied to the functional expansion of the free energy. The various modifications of the equation of state have been obtained for a number of simple model potentials on the basis of the free energy functional series at a certain choice of small expansion parameters.

Oxygen gain analysis for proton exchange membrane fuel cells

Oxygen gain is the difference in hydrogen fuel cell performance operating on oxygen-depleted and oxygen-rich cathode fuel streams. Oxygen gain experiments provide insight into the degree of oxygen mass-transport resistance within a fuel cell. By taking these measurements under different operating conditions, or over time, one can determine how oxygen mass transport varies with operating modes and/or aging. This paper provides techniques to differentiate between mass-transport resistance within the catalyst layer and within the gas-diffusion medium for a polymer-electrolyte membrane fuel cell. Two extreme cases are treated in which all mass transfer limitations are located only ( i) within the catalyst layer or ( ii) outside the catalyst layer in the gas-diffusion medium. These two limiting cases are treated using a relatively simple model of the cathode potential and common oxygen gain experimental techniques. This analysis demonstrates decisively different oxygen gain behavior for the two limiting cases. For catalyst layer mass transfer resistance alone, oxygen gain values are limited to a finite range of values. However, for gas-diffusion layer mass transfer resistance alone, the oxygen gain is not confined to a finite range of values. Therefore, this work provides a straightforward diagnostic method for locating the prominent source of mass transfer degradation in a PEMFC cathode.

Classification of resonance Regge trajectories and a modified Mulholland formula

We employ a simple potential model to analyze the effects which a Regge trajectory, correlating with a bound or a metastable state at zero angular momentum, has on an integral cross section. A straightforward modification of the Mulholland formula of Macek et al. (2004, 2009) [2] is proposed for more efficient separation of the resonance contribution.

Signatures of the molecular potential in the ellipticity of high-order harmonics from aligned molecules

We explore the information content of the polarization of high-order harmonics emitted from aligned molecules driven by a linearly polarized field. The study builds upon our previous work [Ramakrishna et al., Phys. Rev. A 81, 021802(R) (2010)], which illustrated that the phase of the continuum electronic wave function, and hence the underlying molecular potential, is responsible, at least in part, for the ellipticity observed in harmonic spectra. We use a simple model potential and systematically vary the potential parameters to investigate the sense in which, and the degree to which, the shape of the molecular potential is imprinted onto the polarization of the emitted harmonics. Strong ellipticity is observed over a wide range of potential parameters, suggesting that the emission of elliptically polarized harmonics is a general phenomenon, yet qualitatively determined by the molecular properties. The sensitivity of the ellipticity to the model parameters invites the use of ellipticity measurements as a probe of the continuum wave function and the underlying molecular potential.

Self-diffusion of biomolecules in solution

A simple soft-core model potential is proposed to discuss the self-diffusion of biomolecules in solution. Extensive Brownian-dynamics simulations are performed to obtain the long-time self-diffusion coefficient. Then the simulation results are compared with the experimental data from a unified point of view recently obtained for suspensions of hard spheres. Thus, it is shown that the proposed potential can qualitatively well describe the experimental data.

Low-lying resonances in 14F and 14B

In a simple potential model, we have computed energies and widths of low-lying resonances of 14F and have compared them with recent experimental results. Consequences for 14B are summarized.

The composition of liquid methane–nitrogen aerosols in Titan’s lower atmosphere from Monte Carlo simulations

Molecular level Monte Carlo simulations have been performed with various model potentials for the CH 4–N 2 vapor–liquid equilibrium at conditions prevalent in the atmosphere of Saturn’s moon Titan. With a single potential parameter adjustment to reproduce the vapor–liquid equilibrium at a higher temperature, Monte Carlo simulations are in excellent agreement with available laboratory measurements. The results demonstrate the ability of simple pair potential models to describe phase equilibria with the requisite accuracy for atmospheric modeling, while keeping the number of adjustable parameters at a minimum. This allows for stable extrapolation beyond the range of available laboratory measurements into the supercooled region of the phase diagram, so that Monte Carlo simulations can serve as a reference to validate phenomenological models commonly used in atmospheric modeling. This is most important when the relevant region of the phase diagram lies outside the range of laboratory measurements as in the case of Titan. The present Monte Carlo simulations confirm the validity of phenomenological thermodynamic equations of state specifically designed for application to Titan. The validity extends well into the supercooled region of the phase diagram. The possible range of saturation levels of Titan’s troposphere above altitudes of 7 km is found to be completely determined by the remaining uncertainty of the most recent revision of the Cassini-Huygens data, yielding a saturation of 100 ± 6% with respect to CH 4–N 2 condensation up to an altitude of about 20 km.

Polarization and temperature dependent spectra of poly(3-hydroxyalkanoate)s measured at terahertz frequencies

Temperature-dependent terahertz (THz) absorption spectra of poly(3-hydroxyalkanoate)s (PHAs) were measured by using a Fourier transform far-infrared (FT-FIR) spectrometer and a THz time-domain spectrometer over a temperature range of 10 K to 465 K with a liquid helium cryostat and a heating cell. Clear differences were observed between the spectra of crystalline and amorphous polyhydroxybutyrate (PHB), indicating that the absorption peaks observed in the THz spectra originated in the higher-order conformation of PHB. The polarization spectra of a stretched PHB sample were measured, and the direction of the vibrational transition moment was determined. The temperature dependences of the spectra reveal frequency shifts and broadening of the absorption peaks with temperature, suggesting large anharmonicity of the vibrational potential. The temperature shift behaviour is quite different in each transition. Some of the transitions show a blue shift, which cannot be explained by a simple anharmonic potential model. Frequency shifts of the peaks were mainly observed below 10 THz, which suggests a large anharmonicity of the vibrational potential at lower frequencies.

Elastic Scattering of Positron by Gold Atom

We present relativistic calculations of the differential, integrated elastic, momen- tum transfer total cross sections and spin polarization parameters for positrons scattered from Gold atom using a simple optical model potential to represent interaction between positron and target atoms in the energy range 2.0 - 500 eV. In the present calculation we employ a parameter-free model potential for the correlation polarization and absorption potential as devised for positron-atom scattering. The theoretical results are obtained from relativistic approach based on solving the Dirac equation using Hartree-Fock and Dirac-Fock wave functions. PACS: 11.80.Fv

Grazing scattering of 1–2 MeV HeH + ions from KCl(0 0 1): Effect of surface track potential

Three dimensional (3D) distributions (energy E, scattering angle θ and azimuth angle φ) of the fragment protons dissociated from HeH + during grazing angle scattering from a KCl(0 0 1) are measured using a magnetic spectrometer in order to study the effect of the surface track potential. The distributions of the fragment protons scattered from a SnTe(0 0 1) are also measured as a reference. Although the observed distributions for KCl(0 0 1) and SnTe(0 0 1) are basically the same, there is small differences, especially in the scattering angle distribution. While the fragment protons are scattered at the specular angle from SnTe(0 0 1), the protons are scattered at slightly larger angles from KCl(0 0 1). The observed angular shift is more pronounced for the trailing protons than the leading protons. It is also found that the angular shift increases with decreasing ion energy. The observed angular shift can be qualitatively explained by the surface track potential induced by the partner He ions using a simple model of the surface track potential.