Related papers: Self-consistent rate theory for submonolayer surfa…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
Self-Consistent Field Theory is applied to a film of cylindrical-forming block copolymer subject to a surface field which tends to align the cylinders parallel to electrical plates, and to an external electric field tending to align them…
The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off--lattice model featuring spherocylinders with continuous…
We generalize the level set approach to model epitaxial growth to include thermal detachment of atoms from island edges. This means that islands do not always grow and island dissociation can occur. We make no assumptions about a critical…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
The intentional growth of metastable surface structures of organic molecules adsorbed on inorganic substrates is a challenging task. It is usually unclear which kinetic mechanism leads to the metastable surface polymorph after a deposition…
The theory of multistate template-directed reversible copolymerization is developed by extending the method based on iterated function systems to matrices, taking into account the possibility of multiple activation states instead of a…
We consider the self-assembly of composite structures from a group of nanocomponents, each consisting of particles within an $N$-atom system. Self-assembly pathways and rates for nanocomposites are derived via a multiscale analysis of the…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…
The multiplex network growth literature has been confined to homogeneous growth hitherto, where the number of links that each new incoming node establishes is the same across layers. This paper focuses on heterogeneous growth. We first…
For one-dimensional growth processes we consider the distribution of the height above a given point of the substrate and study its scale invariance in the limit of large times. We argue that for self-similar growth from a single seed the…
The distributions of inter-island gaps and captures zones for islands nucleated on a one-dimensional substrate during submonolayer deposition are considered using a novel retrospective view. This provides an alternative perspective on why…
The interaction between two chemically identical charge-regulated surfaces is studied using the classical density functional theory. In contrast to common expectations and assumptions, under certain realistic conditions we find a…
We develop a formal model of the emergence of self-constructing objects (e.g. heteropolymers with autocatalytic capability) in an open system, which don't contain such objects initially. The objects are constructed from subunits (e.g.…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
The kinetics of aggregation in a monolayer of magnetic particles are studied using stochastic dynamics computer simulations. At low densities (<8% coverage) the equilibrium structure is made up of chains and rings; the primary mechanisms by…
For surface-mediated processes, such as on-surface synthesis, epitaxial growth and heterogeneous catalysis, a constant slope in the Arrhenius diagram of the corresponding rate of interest against inverse temperature, $\log R$ {\it vs}…
In this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical reactions have been investigated by…
We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo(110) by Molecular Beam Epitaxy. To begin with, we construct a two-dimensional lattice-gas model of the Fe/Mo(110) system based on first-principles…
We investigate the kinetics of submonolayer epitaxial growth which is driven by a fixed flux of monomers onto a substrate. Adatoms diffuse on the surface, leading to irreversible aggregation of islands. We also account for the effective…