相关论文: What is the time scale of random sequential adsorp…

Asymptotic multiple scale homogenisation allows to determine the effective behaviour of a porous medium by starting from the pore-scale description, when there is a large separation between the pore-scale and the macroscopic scale. When the…

Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…

We consider a sequential cascade of molecular first-reaction events towards a terminal reaction centre in which each reaction step is controlled by diffusive motion of the particles. The model studied here represents a typical reaction…

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…

We investigate adsorption of a gas on the flat surface of a solid deformable adsorbent taking into account thermal fluctuations and analyze in detail the effect of thermal fluctuations on the adsorbent deformation in adsorption. The…

Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…

Mineral precipitation and dissolution processes in a porous medium can alter the structure of the medium at the scale of pores. Such changes make numerical simulations a challenging task as the geometry of the pores changes in time in an…

In this work we study analytically and numerically the transport properties of non-interacting active particles moving on a $d$-dimensional disordered media. The disorder in the space is modeled by means of a set of non-overlapping…

Data assimilation (DA) addresses the problem of sequentially estimating the state of a dynamical system from noisy and incomplete observations. In this work, we employ a diffusion model as a world model to simulate and predict the system's…

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more…

The dynamics of desorption from a submonolayer of adsorbed atoms or ions are significantly influenced by the absence or presence of lateral diffusion of the adsorbed particles. When diffusion is present, the adsorbate configuration is…

It is shown that particles undergoing discrete-time jumps in 3D, starting at a distance r0 from the center of an adsorbing sphere of radius R, are captured with probability (R - c sigma)/r0 for r0 much greater than R, where c is related to…

Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (RPA) and the second order M{\o}ller-Plesset perturbation…

Here, an approach in terms of shot noise is proposed to study and characterize surface diffusion and low vibrational motion when having interacting adsorbates on surfaces. In what we call statistical limit, that is, at long times and high…

We propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum theories that are bereft of molecular detail and…

We present an exact calculation of the mean first-passage time to a target on the surface of a 2D or 3D spherical domain, for a molecule alternating phases of surface diffusion on the domain boundary and phases of bulk diffusion. The…

We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…

Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…

Convenient variational formula for collective diffusion of many particles adsorbed at lattices of arbitrary geometry is formulated. The approach allows to find the expressions for the diffusion coefficient for any value of the system's…

The study of dispersion of solid wastes through a porous media is important in order to estimate the ecological impact that, in particular, a radioactive solid waste could produce when it spreads in the soil. There are some models available…