Search results for "Radial distribution function"
showing 6 items of 26 documents
Small Angle Neutron Scattering from Systems of Interacting Particles. Modelling High Density Micellar Fluids
1992
The need for analytical solutions of the scattering equation for complex situations (polydisperse samples, scattering from non centrosymmetrical particles, etc.) has somehow escaped the attention of the workers in the Small Angle Scattering field, although it is clear that, at the level of sophistication today available for the experiments, a more rigorous approach is necessary. For quite a few years our group has been actively engaged in SANS research and has occasionally devoted its attention to develop alternative ways of data analysis based on more rigorous solutions of the scattering equation.
Classical ionic fluids in the mean spherical approximation
1980
The recently obtained analytical solution of the mean spherical approximation has been used to calculate thermodynamic and structural properties of aqueous solutions of asymmetric electrolytes. The same approximation has also been used to calculate structure functions of pure and mixed molten salts. The agreement between experimental or “quasi-experimental” structure functions and those obtained within the framework of the MSA is quite good especially when the ionic radii are obtained by fitting the long wavelength limit of the structure functions to the isothermal compressibility of the system, under the condition that the diameter ratio is the same as in the crystal.
Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide
2009
A recently introduced coarse-grained pair potential for carbon dioxide molecules is used to compute structural properties in the supercritical region near the critical point, applying Monte Carlo simulations. In this model, molecules are described as point particles, interacting with Lennard-Jones (LJ) forces and a (isotropically averaged) quadrupole–quadrupole potential, the LJ parameters being chosen such that gratifying agreement with the experimental phase diagram near the critical point is obtained. It is shown that the model gives also a reasonable account of the pair correlation function, although in the nearest neighbour shell some systematic discrepancies between the model predicti…
Cooling-rate effects in amorphous silica: A computer-simulation study
1996
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with temperature $T_b(t)$, we cool the system linearly in time, $T(t)=T_i-\gamma t$, where $\gamma$ is the cooling rate. We find that the glass transition temperature $T_g$ is in accordance with a logarithmic dependence on the cooling rate. In qualitative accordance with experiments, the density shows a local maximum, which becomes more pronounced with decreasing cooling rate. The enthalpy, density and the thermal expansion coefficient for the glass at zero t…
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.
Simulation of the glass transition in polymeric systems: Evidence for an underlying phase transition?
1998
Abstract The bond fluctuation model of polymer chains on sc lattices with an energy that favours long bonds can describe the slowing down of supercooled melts that approach the glass transition in qualitative similarity with various experiments. In this paper we focus on the question of whether there exists a correlation length that increases to large values when the temperature is lowered towards the glass transition. Two types of analysis are presented: firstly density oscillations near hard walls become long range, and the resulting correlation length becomes larger than the gyration radius, secondly oscillations in the pair correlation function in real space also become long range, and …