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Supporting trans employees in the workplace
The research aimed to provide greater insight into managing gender identity at work and its implications for UK workplaces. In particular, it aimed to provide relevant insights for managers and employees using primary research evidence
Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid
Molecular dynamics simulations are performed to study the [100] and [111]
orientations of the crystal-melt interface between an ordered two-component
hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid.
The diameter ratio of the two types of hard spheres making up the mixture is
taken to be 0.414. This work complements our earlier interface simulations [J.
Chem. Phys.116, 3410] for the same diameter ratio at lower pressures where the
smaller component is immiscible in the solid and the fluid mixture coexists
with a pure FCC crystal of large particles. Density profiles and diffusion
coefficient profiles are presented for the AB interfacial system. We find that
for this system, the transition from crystal-like to fluid-like behavior of
both the density and diffusion constant profiles occurs over a narrower region
than that seen in our previous studies [J. Chem. Phys. 116, 3410] of the
FCC/binary fluid system. But similar to what was found in the FCC/binary fluid
interface the transition region for the large particle diffusion constant is
shifted about the size of the large particles toward the fluid phase relative
to that for the small particles.Comment: 8 page
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Parallelism of tight-binding molecular dynamics simulations is presented by
means of the order-N electronic structure theory with the Wannier states,
recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is
tested for silicon nanocrystals of more than millions atoms with the
transferable tight-binding Hamiltonian. The efficiency of parallelism is
perfect, 98.8 %, and the method is the most suitable to parallel computation.
The elapse time for a system of atoms is 3.0 minutes by a
computer system of 64 processors of SGI Origin 3800. The calculated results are
in good agreement with the results of the exact diagonalization, with an error
of 2 % for the lattice constant and errors less than 10 % for elastic
constants.Comment: 5 pages, 3 figure
Application of robotics In the clinical laboratory
The basic types of robot are explained, and the performances and
costs of some commercial examples are given. The potential
advantages and problems of introducing robots into clinical
laboratories are identified and the specifcation of a suitable robot
is developed. None of the commercially available robots meets all
aspects of the specificalion, and currently the purchase of a robot is
considered premature for most clinical laboratories
Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting
We present molecular dynamics simulations of the thermodynamic melting
transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We
studied the structural, transport and energetic properties of slabs made of 27
atomic layers with a free surface. We investigated premelting phenomena at the
low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the
temperature increases, the V(111) surface disorders first, then the V(100)
surface, while the V(110) surface remains stable up to the melting temperature.
Also, as the temperature increases, the disorder spreads from the surface layer
into the bulk, establishing a thin quasiliquid film in the surface region. We
conclude that the hierarchy of premelting phenomena is inversely proportional
to the surface atomic density, being most pronounced for the V(111) surface
which has the lowest surface density
Use of Simulation to Visualize Healthcare Worker Exposure to Aerosol in the Operating Room
Simulation resources offer an opportunity to highlight aerosol dispersion within the operating room environment. We demonstrate our methodology with a supporting video that can offer operating room teams support in their practical understanding of aerosol exposure and the importance of personal protective equipment
Thermoelastic Damping in Micro- and Nano-Mechanical Systems
The importance of thermoelastic damping as a fundamental dissipation
mechanism for small-scale mechanical resonators is evaluated in light of recent
efforts to design high-Q micrometer- and nanometer-scale electro-mechanical
systems (MEMS and NEMS). The equations of linear thermoelasticity are used to
give a simple derivation for thermoelastic damping of small flexural vibrations
in thin beams. It is shown that Zener's well-known approximation by a
Lorentzian with a single thermal relaxation time slightly deviates from the
exact expression.Comment: 10 pages. Submitted to Phys. Rev.
Adjusting the melting point of a model system via Gibbs-Duhem integration: application to a model of Aluminum
Model interaction potentials for real materials are generally optimized with
respect to only those experimental properties that are easily evaluated as
mechanical averages (e.g., elastic constants (at T=0 K), static lattice
energies and liquid structure). For such potentials, agreement with experiment
for the non-mechanical properties, such as the melting point, is not guaranteed
and such values can deviate significantly from experiment. We present a method
for re-parameterizing any model interaction potential of a real material to
adjust its melting temperature to a value that is closer to its experimental
melting temperature. This is done without significantly affecting the
mechanical properties for which the potential was modeled. This method is an
application of Gibbs-Duhem integration [D. Kofke, Mol. Phys.78, 1331 (1993)].
As a test we apply the method to an embedded atom model of aluminum [J. Mei and
J.W. Davenport, Phys. Rev. B 46, 21 (1992)] for which the melting temperature
for the thermodynamic limit is 826.4 +/- 1.3K - somewhat below the experimental
value of 933K. After re-parameterization, the melting temperature of the
modified potential is found to be 931.5K +/- 1.5K.Comment: 9 pages, 5 figures, 4 table
Renormalization group approach to multiscale modelling in materials science
Dendritic growth, and the formation of material microstructure in general,
necessarily involves a wide range of length scales from the atomic up to sample
dimensions. The phase field approach of Langer, enhanced by optimal asymptotic
methods and adaptive mesh refinement, copes with this range of scales, and
provides an effective way to move phase boundaries. However, it fails to
preserve memory of the underlying crystallographic anisotropy, and thus is
ill-suited for problems involving defects or elasticity. The phase field
crystal (PFC) equation-- a conserving analogue of the Hohenberg-Swift equation
--is a phase field equation with periodic solutions that represent the atomic
density. It can natively model elasticity, the formation of solid phases, and
accurately reproduces the nonequilibrium dynamics of phase transitions in real
materials. However, the PFC models matter at the atomic scale, rendering it
unsuitable for coping with the range of length scales in problems of serious
interest. Here, we show that a computationally-efficient multiscale approach to
the PFC can be developed systematically by using the renormalization group or
equivalent techniques to derive appropriate coarse-grained coupled phase and
amplitude equations, which are suitable for solution by adaptive mesh
refinement algorithms
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