Molecular simulation study of the heat capacity of metastable water between 100K and 300K

Molecular simulation study of the heat capacity of metastable water between 100K and 300K Molecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These calculations aim at modelling water properties measured by experiments performed on water films adsorbed on Vycor nanoporous silica at low temperature. In particular, the study focuses on the non-monotonous variation of the heat capacity around between 100 and 300 K

Accessing High Momentum States In Lattice QCD

Two measures are defined to evaluate the coupling strength of smeared interpolating operators to hadronic states at a variety of momenta. Of particular interest is the extent to which strong overlap can be obtained with individual high-momentum states. This is vital to exploring hadronic structure at high momentum transfers on the lattice and addressing interesting phenomena observed experimentally. We consider a novel idea of altering the shape of the smeared operator to match the Lorentz contraction of the probability distribution of the high-momentum state, and show a reduction in the relative error of the two-point function by employing this technique. Our most important finding is that the overlap of the states becomes very sharp in the smearing parameters at high momenta and fine tuning is required to ensure strong overlap with these states.Comment: 10 page

Scaling of FLIC Fermions

Hadron masses are calculated in quenched lattice QCD on a variety of lattices in order to probe the scaling behavior of the Fat-Link Irrelevant Clover (FLIC) fermion action, a fat-link clover fermion action in which the purely irrelevant operators of the fermion action are constructed using APE-smeared links. The scaling analysis indicates FLIC fermions provide a new form of nonperturbative O(a) improvement where near-continuum results are obtained at finite lattice spacing.Comment: 4 pages, 1 figure, 2 tables. Figure updated and references added. Accepted for publication in Phys. Rev.

New results from the lattice on the theoretical inputs to the hadronic tau determination of V_us

Recent sum rule determinations of |V_us|, employing flavor-breaking combinations of hadronic tau decay data, are significantly lower than either expectations based on 3-family unitarity or determinations from K_ell3 and Gamma[K_mu2]/Gamma[pi_mu2]. We use lattice data to investigate the accuracy/reliability of the OPE representation of the flavor-breaking correlator combination entering the tau decay analyses. The behavior of an alternate correlator combination, constructed to reduce problems associated with the slow convergence of the D = 2 OPE series, and entering an alternate sum rule requiring both electroproduction cross-section and hadronic tau decay data, is also investigated. Preliminary updates of both analyses, with the lessons learned from the lattice data in mind, are also presented.Comment: 8 pages, 5 figures. Prepared for the proceedings of the 12th International Workshop on Tau Lepton Physics, Sep. 17-21, 2012, Nagoya, Japan and the 10th International Conference on Confinement and the Hadron Spectrum, Oct. 6-13, 2012, Garching/Munich, German

Renormalization of local quark-bilinear operators for Nf=3 flavors of SLiNC fermions

The renormalization factors of local quark-bilinear operators are computed non-perturbatively for $N_f=3$ flavors of SLiNC fermions, with emphasis on the various procedures for the chiral and continuum extrapolations. The simulations are performed at a lattice spacing $a=0.074$ fm, and for five values of the pion mass in the range of 290-465 MeV, allowing a safe and stable chiral extrapolation. Emphasis is given in the subtraction of the well-known pion pole which affects the renormalization factor of the pseudoscalar current. We also compute the inverse propagator and the Green's functions of the local bilinears to one loop in perturbation theory. We investigate lattice artifacts by computing them perturbatively to second order as well as to all orders in the lattice spacing. The renormalization conditions are defined in the RI$'$-MOM scheme, for both the perturbative and non-perturbative results. The renormalization factors, obtained at different values of the renormalization scale, are translated to the ${\bar{\rm MS}}$ scheme and are evolved perturbatively to 2 GeV. Any residual dependence on the initial renormalization scale is eliminated by an extrapolation to the continuum limit. We also study the various sources of systematic errors. Particular care is taken in correcting the non-perturbative estimates by subtracting lattice artifacts computed to one loop perturbation theory using the same action. We test two different methods, by subtracting either the ${\cal O}(g^2\,a^2)$ contributions, or the complete (all orders in $a$) one-loop lattice artifacts.Comment: 33 pages, 27 figures, 6 table

Meson decay constants from Nf=2 clover fermions

We present recent results for meson decay constants calculated on configurations with two flavours of O(a)-improved Wilson fermions. Non-perturbative renormalisation is applied and quark mass dependencies as well as finite volume and discretisation effects are investigated. In this work we also present a computation of the coupling of the light vector mesons to the tensor current using dynamical fermions.Comment: 6 pages, contribution to Lattice2005(Hadron spectrum and quark masses

Improving the lattice axial vector current

For Wilson and clover fermions traditional formulations of the axial vector current do not respect the continuum Ward identity which relates the divergence of that current to the pseudoscalar density. Here we propose to use a point-split or one-link axial vector current whose divergence exactly satisfies a lattice Ward identity, involving the pseudoscalar density and a number of irrelevant operators. We check in one-loop lattice perturbation theory with SLiNC fermion and gauge plaquette action that this is indeed the case including order $O(a)$ effects. Including these operators the axial Ward identity remains renormalisation invariant. First preliminary results of a nonperturbative check of the Ward identity are also presented.Comment: 7 pages, 3 figures, Proceedings of the 33rd International Symposium on Lattice Field Theory, 14-18 July 2015, Kobe, Japa

Structure and dynamics of the fullerene polymer Li4 C60 studied with neutron scattering

The two-dimensional polymer structure and lattice dynamics of the superionic conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The peculiar bonding architecture of this compound is definitely confirmed through the precise localisation of the carbon atoms involved in the intermolecular bonds. The spectral features of this phase are revealed through ab-initio lattice dynamics calculations and inelastic neutron scattering experiments. The neutron observables are found to be in very good agreement with the simulations which predict a partial charge transfer from the Li atoms to the C60 cage. The absence of a well defined band associated to one category of the Li atoms in the experimental spectrum suggests that this species is not ordered even at the lowest temperatures. The calculations predict an unstable Li sublattice at a temperature of 200 K, that we relate to the large ionic diffusivity of this system. This specificity is discussed in terms of coupling between the low frequency optic modes of the Li ions to the soft structure of the polymer.Comment: 29 pages, 13 Figure

A novel mutation in isoform 3 of the plasma membrane Ca2+ pump impairs cellular Ca2+ homeostasis in a patient with cerebellar ataxia and laminin subunit 1\u3b1 mutations.

The particular importance of Ca2+ signaling to neurons demands its precise regulation within their cytoplasm. Isoform 3 of the plasma membrane Ca2+ ATPase (the PMCA3 pump), which is highly expressed in brain and cerebellum, plays an important role in the regulation of neuronal Ca2+. A genetic defect of the function of the PMCA3 pump has been described in one family with X-linked congenital cerebellar ataxia. Here we describe a novel mutation of the PMCA3 pump (ATP2B3) in a patient with global developmental delay, generalized hypotonia and cerebellar ataxia. The mutation (a R482H replacement) impairs the Ca2+ ejection function of the pump. It reduces the ability of the pump expressed in model cells to control Ca2+ transients generated by cell stimulation and impairs its Ca2+ extrusion function under conditions of low resting cytosolic Ca2+ as well. In silico analysis of the structural effect of the mutation suggests a reduced stabilization of the portion of the pump surrounding the mutated residue in the Ca2+-bound state. The patient also carries two missense mutations in LAMA1, encoding for laminin subunit 1\u3b1. On the basis of the family pedigree of the patient, the presence of both PMCA3 and LAMA1 mutations appears to be necessary for the development of the disease. Considering the observed defect in cellular Ca2+ homeostasis and the previous finding that PMCAs act as digenic modulators in Ca2+-linked pathologies, the PMCA3 dysfunction along with LAMA1 mutations could act synergistically to cause the neurological phenotype