Related papers: Kinetics of Catalysis with Surface Disorder
We show how the spontaneous bulk, surface and corner magnetizations in the square lattice Ising model can all be obtained within one approach. The method is based on functional equations which follow from the properties of corner transfer…
We study analytically and by means of an off-lattice bead-spring dynamic Monte Carlo simulation model the adsorption kinetics of a single macromolecule on a structureless flat substrate in the regime of strong physisorption. The underlying…
Surface strain plays a key role in enhancing the activity of Pt-alloy nanoparticle oxygen reduction catalysts. However, the details of strain effects in real fuel cell catalysts are not well-understood, in part due to a lack of strain…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
In this work the effect of amorphous substrate on crystallization is addressed. By performing Monte-Carlo simulations of solid on solid models we explore the effect of the disorder on crystal growth. The disorder is introduced via local…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
We examine how disordering joint position influences the linear elastic behavior of lattice materials via numerical simulations in two-dimensional beam networks. Three distinct initial crystalline geometries are selected as representative…
Studying the properties of the solvent around proteins, we propose a much more sophisticated model of solvation than temperature-independent pairwise interactions between monomers, as is used commonly in lattice representations. We applied…
We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…
Motivated by the observations of intracellular phase separations and the wetting of cell membranes by protein droplets, we study the nonequilibrium surface wetting by Monte Carlo simulations of a lattice gas model involving particle…
Folding kinetics of a lattice model of protein is studied. It uses the Random Energy Model for the intrachain couplings and a temperature dependent free energy of solvation derived from a realistic hydration model of apolar solutes. The…
Charged systems with partially annealed charge disorder are investigated using field-theoretic and replica methods. Charge disorder is assumed to be confined to macroion surfaces surrounded by a cloud of mobile neutralizing counterions in…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
We study the interplay of disorder and Heisenberg interactions in Kitaev model on honeycomb lattice. The effect of disorder on the transition between Kitaev spin liquid and magnetic ordered states as well as the stability of magnetic…
Some general dynamical properties of models for compaction of granular media based on master equations are analyzed. In particular, a one-dimensional lattice model with short-ranged dynamical constraints is considered. The stationary state…
The interplay between different types of disorder and electron-electron interactions in graphene planes is studied by means of Renormalization Group techniques. The low temperature properties of the system are determined by fixed points…
We study the growth of a crystal in presence of a correlated disorder on the substrate. Using functional renormalization group, we show, for a long range disorder correlation, an initial decay of the KPZ type nonlinearity, though over a…
In this letter, we study the effects of weak off-diagonal disorder on conjugated polymers with a doubly degenerate ground-state. We find that disorder induces a finite density of neutral solitons in the lattice dimerization of a polymer…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode potential conditions. Thus, a full atomic-level understanding…