Search results for "distribution function"

Finite Point Processes

2008

Optimum free energy in the reference functional approach for the integral equations theory.

2011

We investigate the question of determining the bulk properties of liquids, required as input for practical applications of the density functional theory of inhomogeneous systems, using density functional theory itself. By considering the reference functional approach in the test particle limit, we derive an expression of the bulk free energy that is consistent with the closure of the Ornstein–Zernike equations in which the bridge functions are obtained from the reference system bridge functional. By examining the connection between the free energy functional and the formally exact bulk free energy, we obtain an improved expression of the corresponding non-local term in the standard referenc…

Stochastic reconstruction of sandstones

2000

A simulated annealing algorithm is employed to generate a stochastic model for a Berea and a Fontainebleau sandstone with prescribed two-point probability function, lineal path function, and ``pore size'' distribution function, respectively. We find that the temperature decrease of the annealing has to be rather quick to yield isotropic and percolating configurations. A comparison of simple morphological quantities indicates good agreement between the reconstructions and the original sandstones. Also, the mean survival time of a random walker in the pore space is reproduced with good accuracy. However, a more detailed investigation by means of local porosity theory shows that there may be s…

Evaluation of the shakedown limit load multiplier for stochastic seismic actions

2017

A new approach for the evaluation of the shakedown limit load multiplier for structures subjected to a combination of quasi-statically variable loads and seismic actions is presented. The common case of frame structures constituted by elastic perfectly plastic material is considered. The acting load history during the lifetime of the structure will be defined as a suitable combination of never ending quasi-statical loads, variable within an appropriate given domain, and stochastic seismic actions occurring for limited time interval. The proposed approach utilizes the Monte Carlo method in order to generate a suitable large number of seismic acceleration histories and the corresponding shake…

Sheared colloidal crystals in confined geometry: a real space study on stationary structures under shear.

2003

We constructed an optical plate-plate shear cell suitable for the study of aqueous suspensions of charged colloidal spheres under low electrolyte concentrations (10(-6) M). The variable gap height was adjusted to 30 microm corresponding to 15-30 interparticle distances. The concentration of 300 microm diameter polystyrene spheres was chosen around 1 microm(-1) where previous studies had revealed the equilibrium structure to be fluid or body centred cubic. Under shear, layer structures of hexagonal symmetry form, often coexistent with a fluid phase. We used an adapted high resolution video microscope to perform a detailed study of the structure. The central ray of light was prevented from en…

Atomic Mean-Square Displacements in Proteins by Molecular Dynamics: A Case for Analysis of Variance

2004

AbstractInformation on protein internal motions is usually obtained through the analysis of atomic mean-square displacements, which are a measure of variability of the atomic positions distribution functions. We report a statistical approach to analyze molecular dynamics data on these displacements that is based on probability distribution functions. Using a technique inspired by the analysis of variance, we compute unbiased, reliable mean-square displacements of the atoms and analyze them statistically. We applied this procedure to characterize protein thermostability by comparing the results for a thermophilic enzyme and a mesophilic homolog. In agreement with previous experimental observ…

Molecular Dynamics Computer Simulation of Cooling Rate Effects in a Lennard-Jones Glass

1995

We present the results of a molecular dynamics computer simulation of a binary Lennard-Jones mixture. We simulate a quench of the system from a liquid state at high temperatures to a glass state at zero temperature by coupling the system to a heat bath that has a temperature that decreases linearly (with slope -γ) with time. We investigate how the residual density of the system varies as a function of the cooling rate γ and rationalize our results by means of the dependence of the coordination number of the particles on the cooling rate.

Molecular dynamics simulations of colloids: Supercooled Yukawa systems

2007

We performed molecular dynamics simulations on one and two component Yukawa systems. Cooling the system down and inspecting pair distribution functions (pdf) and bond correlation functions (bcf) we found the one component system to crystallize into a bcc-like lattice rather than an fcc lattice which is the stable phase of the simulated system at low temperatures. Upon cooling the two component system freezes into a glassy state without exhibiting crystalline structure in pdf or bcf. We define particle excess functions which show that spacial fluctuations in the number density of particles of the different components decay quite slowly. Therefore we believe that a well defined state of the t…

Fullerite crystal thermodynamic characteristics and the law of corresponding states.

2010

The existence of single-wall carbon nanotubes in organic solvents in the form of clusters is discussed. A theory is developed based on a bundlet model, which enables describing the cluster-size distribution function. Comparison of calculated solubilities with experiments would permit obtaining energetic parameters, characterizing the interaction of a nanotube with its surrounding. Fullerenes and nanotubes are objects whose behaviour in many physical situations is characterized by peculiarities, which show up in that these systems represent the only soluble forms of carbon, what is related to their molecular structures. The fullerene molecule is a virtually uniform closed spherical-spheroida…

Damage Identification of Beams Using Static Test Data

2003

A damage identification procedure for beams under static loads is presented. Damage is modelled through a damage distribution function which determines a variation of the beam stiffness with respect to a reference condition. Using the concept of the equivalent superimposed deformation, the equations governing the static problem are recast in a Fredholm’s integral equation of the second kind in terms of bending moments. The solution of this equation is obtained through an iterative procedure as well as in closed form. The latter is explicitly dependent from the damage parameters, thus, it can be conveniently used to set-up a damage identification procedure. Some numerical results are present…