Related papers: Kinetics of Catalysis with Surface Disorder
Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the…
For the generalized Ising models with all possible interactions within a face of the square lattice the formulas for finding partition function and free energy per lattice site in the thermodynamic limit were derived on a certain, in the…
A model for the adsorption of a binary mixture on a one-dimensional infinite lattice with nearest neighbour cooperative effects is considered. The particles of the two species are both monomers but differ in the repulsive interaction…
The force-assisted desorption kinetics of a macromolecule from adhesive surface is studied theoretically, using the notion of tensile (Pincus) blobs, as well as by means of Monte-Carlo (MC) and Molecular Dynamics (MD) simulations. We show…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
We present a lattice model for polymer solutions, explicitly incorporating interactions with a bath of solvent and cosolvent molecules. By exploiting the well-known analogy between polymer systems and the $O(n)$-vector spin model in the…
One of the central problems in epigenetics is how epigenetic modification patterns and chromatin structure are regulated in the cell nucleus. The polymer Potts model, a recently studied model of chromatins, is introduced with an offset in…
We show that weak off-diagonal disorder in degenerate ground state conjugated polymers results in a finite density of randomly positioned kinks (solitons and antisolitons) in the lattice dimerization. For realistic values of the disorder,…
We propose that several mechanisms contribute to friction in a polymer melt adsorbed at a structured surface. The first one is the well known disentanglement of bulk polymer chains from the surface layer. However, if the surface is ideal at…
We introduce a one-dimensional plaquette orbital model with a topology of a ladder and alternating interactions between $x$ and $z$ pseudospin components along both the ladder legs and on the rungs. We show that it is equivalent to an…
We study the spreading kinetics of a monolayer of hard-core particles on a semi-infinite, chemically heterogeneous solid substrate, one side of which is coupled to a particle reservoir. The substrate is modeled as a square lattice…
Wetting of a charged substrate by an electrolyte solution is investigated by means of classical density functional theory applied to a lattice model. Within the present model the pure, i.e., salt-free solvent, for which all interactions are…
We develop a hierarchy of approximations to the master equation for systems that exhibit translational invariance and finite-range spatial correlation. Each approximation within the hierarchy is a set of ordinary differential equations that…
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
Autocatalytic processes underlie diverse systems in which replication is triggered at interfaces, including heterogeneous catalysis on solid substrates, enzyme activity at membranes, viral infections, biofilm growth, and spatially…
We study the response of an adsorbed monolayer on a disordered substrate under a driving force using Brownian molecular-dynamics simulation. We find that the sharp longitudinal and transverse depinning transitions with hysteresis still…
Large-scale Monte Carlo simulations are used to explore the effect of quenched disorder on one dimensional, non-equilibrium kinetic Ising models with locally broken spin symmetry, at zero temperature (the symmetry is broken through…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent…