Related papers: Canonical Distribution Functions in Polymer Dynami…
The quasi--equilibrium or maximum entropy approximation is applied in order to derive constitutive equations from kinetic models of polymer dynamics. It is shown in general and illustrated for an example how canonical distribution functions…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
The observation recently of 12-fold quasicrystals in polymers, nanoparticle mixture and 12-fold and 18-fold quasicrystals in colloidal solutions are important events for the study of quasicrystals. To describe the mechanical behaviour we…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
By means of a systematic expansion around the infinite-dimensional solution, we obtain an approximation scheme to compute properties of glasses in low dimensions. The resulting equations take as input the thermodynamic and structural…
We consider the numerical solution of coupled volume-surface reaction-diffusion systems having a detailed balance equilibrium. Based on the conservation of mass, an appropriate quadratic entropy functional is identified and an…
We experimentally investigate the crystallization of a uniformly heated quasi-2D granular fluid as a function of filling fraction. Our experimental results for the Lindemann melting criterion, the radial distribution function, the bond…
Statistical solutions are time-parameterized probability measures on spaces of integrable functions, that have been proposed recently as a framework for global solutions and uncertainty quantification for multi-dimensional hyperbolic system…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
We introduce novel approximate systems for dispersive and diffusive-dispersive equations with nonlinear fluxes. For purely dispersive equations, we construct a first-order, strictly hyperbolic approximation. Local well-posedness of smooth…
This work is devoted to the derivation and the matematical study of a new model for water-soluble polymers and metal ions interactions, which are used in chemistry for their wide range of applications. First, we motivate and derive a model…
We apply the semi-discrete method, c.f. \emph{N. Halidias and I.S. Stamatiou (2016), On the numerical solution of some non-linear stochastic differential equations using the semi-discrete method, Computational Methods in Applied…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
Within the framework of Gaussian equivalent representation method a new procedure of obtaining equations of state for simple liquids is discussed in some technical details. The developed approach permits one to compute partition and…
The paper develops a method for discrete computational Fourier analysis of functions defined on quasicrystals and other almost periodic sets. A key point is to build the analysis around the emerging theory of quasicrystals and diffraction…
We report on the numerical implementation of thin film equations that describe the capillary-driven evolution of viscous films, in two-dimensional configurations. After recalling the general forms and features of these equations, we focus…
It is demonstrated that the canonical distribution for a subsystem of a closed system follows directly from the solution of the time-reversible Newtonian equation of motion in which the total energy is strictly conserved. It is shown that…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent…