相关论文: Reactive Force Field for Proton Diffusion in BaZrO…
We present a minimal physical model for the flagellar motor that enables bacteria to swim. Our model explains the experimentally measured torque-speed relationship of the proton-driven E. coli motor at various pH and temperature conditions.…
The properties of the proton has been investigated considering a proton as diquark-quark system. A model for diquark has been suggested in an analogy with the quasi-particle in a crystal lattice. The mass of the diquark obtained in the…
A 3-fluid hydrodynamic model for simulating relativistic heavy-ion collisions is introduced. Alongside with two baryon-rich fluids, the new model considers time-delayed evolution of a third, baryon-free (i.e. with zero net baryonic charge)…
Hydrogen release behavior from mixed-perovskite oxide, yttrium and cobalt doped barium-zirconate, BaZr$_{0.955}$Y$_{0.03}$Co$_{0.015}$O$_{3-a}$ (BZYC) exposed to D$_2$ or D$_2$O atmosphere was studied by thermal desorption spectroscopy…
We present a computational study of PbCoO$_3$ at ambient and elevated pressure. We employ the static and dynamic treatment of local correlation in form of density functional theory + $U$ (DFT+$U$) and + dynamical mean-field theory…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
Explicit analytical expressions for the drag and diffusion coefficients of a spherical particle attached to the interface between two immiscible fluids are constructed for the case of a small viscosity ratio between the fluid phases. The…
The interacting lattice gas model is used to simulate fluid flow through an open percolating porous medium with the fluid entering at the source-end and leaving from the opposite end. The shape of the steady-state concentration profile and…
There exists much uncertainty surrounding interstellar grain-surface chemistry. One of the major reaction mechanisms is grain-surface diffusion for which the the binding energy parameter for each species needs to be known. However, these…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
The electronic structure of NdVO3, YVO3 has been investigated as a function of sample temperature using resonant inelastic soft x-ray scattering at the V L3-edge. Most of the observed spectral features are in good agreement with an atomic…
0.8 GeV proton inelastic scatterings from $^{40}$Ar nucleus are analyzed using an optical potential model in the Dirac coupled channel formalism. A rotational collective model is used to obtain the transition optical potentials for the low…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
An investigation of the hadronic final state in diffractive and non--diffractive deep--inelastic electron--proton scattering at HERA is presented, where diffractive data are selected experimentally by demanding a large gap in pseudo…
Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order…
While the energy-dependent neutron diffusion equation is widely employed in nuclear engineering, its status as an approximation to the transport equation is not yet completely understood, and several different approximations are in use to…
We show that when a solid plasma foil with a density gradient on the front surface is irradiated by an intense laser pulse at a grazing angle, around 80 degrees, a relativistic electron vortex is excited in the near-critical-density layer…
Analytical models were developed that simulate stable isotope ratios of volatile organic compounds (VOCs) near a point source contamination in the unsaturated zone. The models describe diffusive transport of VOCs, biodegradation and source…
Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has received far less attention. Here, by exploiting the subtle…
In this paper I describe a specialized algorithm for anisotropic diffusion determined by a field of transition rates. The algorithm can be used to describe some interesting forms of diffusion that occur in the study of proton motion in a…