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The dynamic structure factor of semiflexible polymers in solution is derived from the wormlike chain model. Special attention is paid to the rigid constraint of an inextensible contour and to the hydrodynamic interactions. For the cases of…
We study both theoretically and experimentally the process of subdiffusive substance releasing from a thick membrane. The theoretical model uses the subdiffusion equation with fractional time derivative and specific boundary conditions at…
We consider the motion of semiflexible polymers in double-well potentials. We calculate shape, energy, and effective diffusion constant of kink excitations, and in particular their dependence on the bending rigidity of the semiflexible…
We consider the first few virial coefficients of the osmotic pressure, the radius of gyration, the hydrodynamic radius, and the end-to-end distance for a monodisperse polymer solution. We determine the corresponding two-parameter model…
Neutral particles in the plasma edge of fusion devices based on magnetic confinement are described by a transient kinetic equation incorporating ionization, recombination, and charge-exchange collisions. In charge-exchange dominated…
In this paper we investigate the hydrodynamic permeance of water through graphene-based membranes, inspired by recent experimental findings on graphene-oxide membranes. We consider the flow across multiple graphene layers having nanoslits…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
We present a novel method to improve pharmacokinetics modeling, an essential step of drug development. Conventional models frequently fail to fully represent the intricacies of drug absorption and distribution, which limits their predictive…
We calculate the diffusion coefficients of persistent random walks on cubic and hypercubic lattices, where the direction of a walker at a given step depends on the memory of one or two previous steps. These results are then applied to study…
The motion of several plates in an inviscid and incompressible fluid is studied numerically using a vortex sheet model. Two to four plates are initially placed in-line, separated by a specified distance, and actuated in the vertical…
Many collective systems exist in nature far from equilibrium, ranging from cellular sheets up to flocks of birds. These systems reflect a form of active matter, whereby individual material components have internal energy. Under specific…
The analytical solution of the recently proposed ideal chain polymer mean-spherical approximation (Yu.Kalyuzhnyi, Mol.Phys., 94, 735(1998)) is presented for the multicomponent mixture of charged hard-sphere linear chain flexible molecules.…
In this Master's thesis, the graph properties of a multi-level drug-protein network are studied, as well as how the network's shape has informed discoveries over the years, identifying primarily crawling discoveries and a smaller number of…
In this work, the normal modes of a two-dimensional oscillating system have been studied from a theoretical and experimental point of view. The normal frequencies predicted by the Hessian matrix for a coupled two-dimensional particle system…
We consider a kinetic theory approach to model the evacuation of a crowd from bounded domains. The interactions of a person with other pedestrians and the environment, which includes walls, exits, and obstacles, are modeled by using tools…
The properties of the interface in a phase-separated solution of polymers with different degrees of polymerization and Kuhn segment lengths are calculated. The starting point is the planar interface, the profile of which is calculated in…
We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and…
We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…
Mathematical modelling and computer simulation are increasingly being used alongside experiments to help optimise and guide the design of drug delivery systems. Recent drug delivery research has (i) highlighted the advantages of drug…