Related papers: Adsorption-Desorption Kinetics: A Review of a Clas…
Linear polymers adsorbing on a wall can be modelled by half-space self-avoiding walks adsorbing on a line in the square lattice, or on a surface in the cubic lattice. In this paper a numerical approach based on the GAS algorithm is used to…
We study the thermal conduction behaviors of one-dimensional lattice models with asymmetry harmonic interparticle interactions in this paper. Normal thermal conductivity independent of the system size is observed when the lattice chains are…
Two granular gases separated by an adiabatic piston and initially in the same macroscopic state are considered. It is found that a phase transition with an spontaneous symmetry breaking occurs. When the mass of the piston is increased…
A relativistic transient absorption theory is derived, implemented and validated within the dipole approximation based on the time-dependent Dirac equation. Time-dependent simulations have been performed using the Dirac equation and the…
We study analytically and numerically a model of random sequential adsorption (RSA) of segments on a line, subject to some constraints suggested by two kinds of physical situations: - deposition of dimers on a lattice where the sites have a…
Stochastic thermodynamics has largely succeeded in characterizing both equilibrium and far-from-equilibrium phenomena. Yet many opportunities remain for application to mesoscopic complex systems -- especially biological ones -- whose…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
Phase transitions are a fundamental concept in science describing diverse phenomena ranging from, e.g., the freezing of water to Bose-Einstein condensation. While the concept is well-established in equilibrium, similarly fundamental…
Based on a newly developed contact-density chain-growth algorithm, we have simulated a nongrafted peptide in the vicinity of different attractive substrates. We analyzed the specificity of the peptide adsorption by focussing on the…
We present a time dependent variational method to learn the mechanisms of equilibrium reactive processes and efficiently evaluate their rates within a transition path ensemble. This approach builds off variational path sampling methodology…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
A low density film on a flat surface is described by an expansion involving the first four virial coefficients. The first coefficient (alone) yields the Henry's law regime, while the next three correct for the effects of interactions. The…
We introduce a model for a population on a lattice with diffusion and birth/death according to 2A->3A and A->0 for a particle A. We find that the model displays a phase transition from an active to an absorbing state which is continuous in…
Many transport processes in nature take place on substrates, often considered as unidimensional lanes. These unidimensional substrates are typically non-static: affected by a fluctuating environment, they can undergo conformational changes.…
The monolayer adsorption process of interacting binary mixtures of species $A$ and $B$ on square lattices is studied through grand canonical Monte Carlo simulation in the framework of the lattice-gas model. Four different energies have been…
The dynamics and thermostatistics of a classical inertial XY model, characterized by long-range interactions, are investigated on $d$-dimensional lattices ($d=1,2,$ and 3), through molecular dynamics. The interactions between rotators decay…
Generalizing the mode-coupling theory for ideal liquid-glass transitions, equations of motion are derived for the correlation functions describing the glassy dynamics of a diatomic probe molecule immersed in a simple glass-forming system.…
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…
A one-dimensional, driven lattice gas with a freely moving, driven defect particle is studied. Although the dynamics of the defect are simply biased diffusion, it disrupts the local density of the gas, creating nontrivial nonequilibrium…
We study the transport and localization properties of scalar vibrations on a lattice with random bond strength by means of the transfer matrix method. This model has been recently suggested as a means to investigate the vibrations and heat…