Search results for "Compressibility"
showing 10 items of 125 documents
Calculation of local pressure tensors in systems with many-body interactions
2005
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has been limited to systems with pairwise interactions between the particles, which is not sufficient for chemically detailed systems with many-body potentials such as angles and torsions. We introduce a method to calculate local pressures in systems with n-body interactions (n=2,3,4,) based on a micromechanical definition of the pressure tensor. The local pressure consists of a kinetic contribution from the linear momentum of the particles and an internal contribution from dissected many-body interactions by infinitesim…
Anisotropic pair correlations in binary and multicomponent hard-sphere mixtures in the vicinity of a hard wall: A combined density functional theory …
2015
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle densities but also two-particle correlations in binary and six-component mixtures of hard spheres in the vicinity of a hard wall. The broken isotropy enables us to carefully test a large variety of theoretically predicted two-particle features by quantitatively comparing them to the results of Brownian dynamics simulations. Specifically, we determine and compare the one-particle density, the total correlation functions, their contact values, and the force dis…
Waves on a vortex filament: exact solutions of dynamical equations
2014
In this paper we take into account the dynamical equations of a vortex filament in superfluid helium at finite temperature (1 K < T < 2.17 K) and at very low temperature, which is called Biot-Savart law. The last equation is also valid for a vortex tube in a frictionless, unbounded and incompressible fluid. Both the equations are approximated by the Local Induction Approximation (LIA) and Fukumoto's approximation. The obtained equations are then considered in the extrinsic frame of reference, where exact solutions (Kelvin waves) are shown. These waves are then compared one to each other in terms of their dispersion relations in the frictionless case. The same equations are then investigated…
On the Weak Solution of the Fluid-Structure Interaction Problem for Shear-Dependent Fluids
2016
In this paper the coupled fluid-structure interaction problem for incompressible non-Newtonian shear-dependent fluid flow in two-dimensional time-dependent domain is studied. One part of the domain boundary consists of an elastic wall. Its temporal evolution is governed by the generalized string equation with action of the fluid forces by means of the Neumann type boundary condition. The aim of this work is to present the limiting process for the auxiliary \((\kappa,\varepsilon,k)\)-problem. The weak solution of this auxiliary problem has been studied in our recent work (Hundertmark-Zauskova, Lukacova-Medvid’ova, Necasova, On the existence of weak solution to the coupled fluid-structure in…
Mathematical and Numerical Analysis of Some FSI Problems
2014
In this chapter we deal with some specific existence and numerical results applied to a 2D/1D fluid–structure coupled model, for an incompressible fluid and a thin elastic structure. We will try to underline some of the mathematical and numerical difficulties that one may face when studying this kind of problems such as the geometrical nonlinearities or the added mass effect. In particular we will point out the link between the strategies of proof of weak or strong solutions and the possible algorithms to discretize these type of coupled problems.
Dynamic Density Functional Theories for Inhomogeneous Polymer Systems Compared to Brownian Dynamics Simulations
2017
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data from particle-based Brownian dynamics (BD) simulations for two selected problems: Interface broadening in compressible A/B homopolymer blends after a sudden change of the incompatibility parameter, and microphase separation in compressible A:B diblock copolymer melts. Specifically, we examine (i) a local dynamics model, where monomers are taken to move independently from each other, (ii) a nonlocal "chain dynamics" model, where monomers move jointly with…
The impact of high hydrostatic pressure on structure and dynamics of beta-lactoglobulin
2013
Abstract Methods Combining small-angle X-ray and neutron scattering measurements with inelastic neutron scattering experiments, we investigated the impact of high hydrostatic pressure on the structure and dynamics of β-lactoglobulin (βLG) in aqueous solution. Background βLG is a relatively small protein, which is predominantly dimeric in physiological conditions, but dissociates to monomer below about pH 3. Results High-pressure structural results show that the dimer–monomer equilibrium, as well as the protein–protein interactions, are only slightly perturbed by pressure, and βLG unfolding is observed above a threshold value of 3000 bar. In the same range of pressure, dynamical results put …
Structural and conformational dynamics of supercooled polymer melts: Insights from first-principles theory and simulations
2007
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find semiquantitative agreement between simulation and theory, except for processes that occur on intermediate length scales between the compressibility plateau and the amorphous halo of the static structure factor. Our results suggest that the onset of slow relaxation in a glass-forming melt can be described in terms of monomer-caging supplemented by chain connectivity. Furthermore, a unified atomistic description of glassy arrest and of conformational fluctuations that (as…
Spectral hole burning study of protoporphyrin IX substituted myoglobin.
1992
Protoporphyrin IX substituted myoglobin reveals excellent hole burning properties. We investigated the frequency shift of persistent spectral holes under isotropic pressure conditions in a range from 0 to 2.4 MPa. In this range, the protein behaves like an elastic solid. The shift of the holes under pressure shows a remarkable frequency dependence from which the compressibility of the protein can be determined. The compressibility, in turn, allows for an estimation of the equilibrium volume fluctuations. Within the frame of the model used to interpret the pressure data, it is possible to determine the absorption frequency of the isolated chromophore and the associated solvent shift in the p…
Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb2O3
2021
The structural, vibrational and electronic properties of the compressed beta-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit-cell volume and polyhedral unit volume as well as the behaviour of its Raman- and IR-active modes under compression have been interpreted on the basis of ab initio theoretical simulations. Valentinite shows an unusual compressibility up to 15 GPa with four different pressure ranges, whose critical pressures are 2, 4, and 10 GPa. The pressure dependence of the main structural units, the lack of soft phonons, and the electronic density char…