Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance r_c such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r_c ~ 10 Angstroms. For lower values of r_c, the long--range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.Comment: 10 pages; 11 fig

Between two moments

In this short note, we draw attention to a relation between two Horn polytopes which is proved in [Chenciner-Jim\'enez P\'erez] as the result on the one side of a deep combinatorial result in [Fomin,Fulton, Li,Poon], on the other side of a simple computation involving complex structures. This suggested an inequality between Littlewood-Richardson coefficients which we prove using the symmetric characterization of these coefficients given in [Carr\'e,Leclerc].Comment: 9 pages, 3 figure

The Dynamics of Silica Melts under High Pressure: Mode-Coupling Theory Results

The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory reproduces the experimentally known viscosity minimum (diffusivity maximum) as a function of density or pressure and explains it in terms of a corresponding minimum in its critical temperature. This minimum arises from a gradual change in the equilibrium static structure which shifts from being dominated by tetrahedral ordering to showing the cageing known from high-density liquids. The theory is in qualitative agreement with computer simulation results.Comment: Presented at ESF EW Glassy Liquids under Pressure, to be published in Journal of Physic

New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine structural and dynamic properties and to compare these properties to those obtained from CPMD and a MD simulation using the so-called BKS potential. The new potential reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of alpha-quartz are well-reproduced, showing the transferability of the new potential.Comment: 6 pages, 5 figure

Asymptotics of Selberg-like integrals: The unitary case and Newton's interpolation formula

We investigate the asymptotic behavior of the Selberg-like integral $$\frac1{N!}\int_{[0,1]^N}x_1^p\prod_{i<j}(x_i-x_j)^2\prod_ix_i^{a-1}(1-x_i)^{b-1}dx_i$$, as $N\to\infty$ for different scalings of the parameters $a$ and $b$ with $N$. Integrals of this type arise in the random matrix theory of electronic scattering in chaotic cavities supporting $N$ channels in the two attached leads. Making use of Newton's interpolation formula, we show that an asymptotic limit exists and we compute it explicitly

Attosecond chirp-encoded dynamics of light nuclei Attosecond chirp-encoded dynamics of light nuclei

International audienceWe study the spectral phase of high-order harmonic emission as an observable for probing ultrafast nuclear dynamics after the ionization of a molecule. Using a strong-field approximation theory that includes nuclear dynamics, we relate the harmonic phase to the phase of the overlap integral of the nuclear wavefunctions of the initial neutral molecule and the molecular ion after an attosecond probe delay. We determine experimentally the group delay of the high harmonic emission from D 2 and H 2 molecules, which allows us to verify the relation between harmonic frequency and the attosecond delay. The small difference in the harmonic phase between H 2 and D 2 calculated theoretically is consistent with our experimental results

Molecular dynamics computer simulation of amorphous silica under high pressure

The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK potential, that has been recently proposed by Carre et al. The experimental equation of state is well-reproduced by the CHIK model. With increasing pressure (density), the structure changes from a tetrahedral network to a network containing a high number of five- and six-fold Si-O coordination. In the partial static structure factors, this change of the structure with increasing density is reflected by a shift of the first sharp diffraction peak towards higher wavenumbers q, eventually merging with the main peak at densities around 4.2 g/cm^3. The self-diffusion constants as a function of pressure show the experimentally-known maximum, occurring around a pressure of about 20 GPa.Comment: 12 pages, 7 figures, to be published in J. Phys.: Condens. Matte

The influence of tennis court surfaces on player perceptions and biomechanical response.

This study aimed to examine player perceptions and biomechanical responses to tennis surfaces and to evaluate the influence of prior clay court experience. Two groups with different clay experiences (experience group, n = 5 and low-experience group, n = 5) performed a 180° turning movement. Three-dimensional ankle and knee movements (50 Hz), plantar pressure of the turning step (100 Hz) and perception data (visual analogue scale questionnaire) were collected for two tennis courts (acrylic and clay). Greater initial knee flexion (acrylic 20. 8 ± 11.2° and clay 32.5 ± 9.4°) and a more upright position were reported on the clay compared to the acrylic court (P < 0.05). This suggests adaptations to increase player stability on clay. Greater hallux pressures and lower midfoot pressures were observed on the clay court, allowing for sliding whilst providing grip at the forefoot. Players with prior clay court experience exhibited later peak knee flexion compared to those with low experience. All participants perceived the differences in surface properties between courts and thus responded appropriately to these differences. The level of previous clay court experience did not influence players' perceptions of the surfaces; however, those with greater clay court experience may reduce injury risk as a result of reduced loading through later peak knee flexion