944 research outputs found
Interfaces between a saturated aqueous urea solution and crystalline urea:A molecular dynamics study
Benchmarking of Molecular Dynamics Force Fields for Solid-Liquid and Solid-Solid Phase Transitions in Alkanes
Accurate prediction of alkane phase transitions involving solids is needed to prevent catastrophic pipeline blockages, improve lubrication formulations, smart insulation, and energy storage, as well as bring fundamental understanding to processes such as artificial morphogenesis. However, simulation of these transitions is challenging and therefore often omitted in force field development. Here, we perform a series of benchmarks on seven representative molecular dynamics models (TraPPE, PYS, CHARMM36, L-OPLS, COMPASS, Williams, and the newly optimized Williams 7B), comparing with experimental data for liquid properties, liquid-solid, and solid-solid phase transitions of two prototypical alkanes, n-pentadecane (C15) and n-hexadecane (C16). We find that existing models overestimate the melting points by up to 34 K, with PYS and Williams 7B yielding the most accurate results deviating only 2 and 3 K from the experiment. We specially design order parameters to identify crystal-rotator phase transitions in alkanes. United-atom models could only produce a rotator phase with complete rotational disorder, whereas all-atom models using a 12-6 Lennard-Jones potential show no rotator phase even when superheated above the melting point. In contrast, Williams (Buckingham potential) and COMPASS (9-6 Lennard-Jones) reproduce the crystal-to-rotator phase transition, with the optimized Williams 7B model having the most accurate crystal-rotator transition temperature of C15.</p
Static and Dynamic Properties of Dissipative Particle Dynamics
The algorithm for the DPD fluid, the dynamics of which is conceptually a
combination of molecular dynamics, Brownian dynamics and lattice gas automata,
is designed for simulating rheological properties of complex fluids on
hydrodynamic time scales. This paper calculates the equilibrium and transport
properties (viscosity, self-diffusion) of the thermostated DPD fluid explicitly
in terms of the system parameters. It is demonstrated that temperature
gradients cannot exist, and that there is therefore no heat conductivity.
Starting from the N-particle Fokker-Planck, or Kramers' equation, we prove an
H-theorem for the free energy, obtain hydrodynamic equations, and derive a
non-linear kinetic equation (the Fokker-Planck-Boltzmann equation) for the
single particle distribution function. This kinetic equation is solved by the
Chapman-Enskog method. The analytic results are compared with numerical
simulations.Comment: 22 pages, LaTeX, 3 Postscript figure
Dissipative Particle Dynamics with energy conservation
Dissipative particle dynamics (DPD) does not conserve energy and this
precludes its use in the study of thermal processes in complex fluids. We
present here a generalization of DPD that incorporates an internal energy and a
temperature variable for each particle. The dissipation induced by the
dissipative forces between particles is invested in raising the internal energy
of the particles. Thermal conduction occurs by means of (inverse) temperature
differences. The model can be viewed as a simplified solver of the fluctuating
hydrodynamic equations and opens up the possibility of studying thermal
processes in complex fluids with a mesoscopic simulation technique.Comment: 5 page
Lattice Boltzmann simulations of lamellar and droplet phases
Lattice Boltzmann simulations are used to investigate spinodal decomposition
in a two-dimensional binary fluid with equilibrium lamellar and droplet phases.
We emphasise the importance of hydrodynamic flow to the phase separation
kinetics. For mixtures slightly asymmetric in composition the fluid phase
separates into bulk and lamellar phases with the lamellae forming distinctive
spiral structures to minimise their elastic energy.Comment: 19 pages, 5 figure
Investigating morphological changes in the brain in relation to etiology and duration of olfactory dysfunction with voxel-based morphometry
Olfactory loss (OL) affects up to 20% of the general population and is related to changes in olfaction-related brain regions. This study investigated the effect of etiology and duration of OL on gray matter volume (GMV) of these regions in 257 patients. Voxel-based morphometry was applied to measure GMV in brain regions of interest to test the effects of etiology and duration on regional GMV and the relation between olfactory function and regional GMV. Etiology of OL had a significant effect on GMV in clusters representing the gyrus rectus and orbitofrontal cortex (OFC), bilaterally. Patients with congenital anosmia had reduced GMV in the gyrus rectus and an increased OFC volume compared to patients with acquired OL. There was a significant association between volume of the left OFC and olfactory function. This implies that changes in GMV in patients with acquired OL are mainly reflected in the OFC and depend on olfactory function. Morphology of olfactory areas in the brain therefore seems to relate to olfactory function and the subsequent degree of exposure to olfactory input in patients with acquired OL. Differences in GMV in congenital anosmia are most likely due to the fact that patients were never able to smell
Thermodynamically admissible form for discrete hydrodynamics
We construct a discrete model of fluid particles according to the GENERIC
formalism. The model has the form of Smoothed Particle Hydrodynamics including
correct thermal fluctuations. A slight variation of the model reproduces the
Dissipative Particle Dynamics model with any desired thermodynamic behavior.
The resulting algorithm has the following properties: mass, momentum and energy
are conserved, entropy is a non-decreasing function of time and the thermal
fluctuations produce the correct Einstein distribution function at equilibrium.Comment: 4 page
A discretized integral hydrodynamics
Using an interpolant form for the gradient of a function of position, we
write an integral version of the conservation equations for a fluid. In the
appropriate limit, these become the usual conservation laws of mass, momentum
and energy. We also discuss the special cases of the Navier-Stokes equations
for viscous flow and the Fourier law for thermal conduction in the presence of
hydrodynamic fluctuations. By means of a discretization procedure, we show how
these equations can give rise to the so-called "particle dynamics" of Smoothed
Particle Hydrodynamics and Dissipative Particle Dynamics.Comment: 10 pages, RevTex, submitted to Phys. Rev.
Measurement of χ c1 and χ c2 production with s√ = 7 TeV pp collisions at ATLAS
The prompt and non-prompt production cross-sections for the χ c1 and χ c2 charmonium states are measured in pp collisions at s√ = 7 TeV with the ATLAS detector at the LHC using 4.5 fb−1 of integrated luminosity. The χ c states are reconstructed through the radiative decay χ c → J/ψγ (with J/ψ → μ + μ −) where photons are reconstructed from γ → e + e − conversions. The production rate of the χ c2 state relative to the χ c1 state is measured for prompt and non-prompt χ c as a function of J/ψ transverse momentum. The prompt χ c cross-sections are combined with existing measurements of prompt J/ψ production to derive the fraction of prompt J/ψ produced in feed-down from χ c decays. The fractions of χ c1 and χ c2 produced in b-hadron decays are also measured
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