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We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
We study diffusion of small light particles in a solvent which consists of large heavy particles. The intermolecular interactions are chosen to approximately mimic a water-sucrose (or water-polysaccharide) mixture. Both computer simulation…
Diffusion in a two-phase system is a classical problem discussed in the literature. The general solution of the one-dimensional case to this problem is revisited and a detailed derivation is proposed. The solution is discussed in…
The design of polycrystalline alloys hinges on a predictive understanding of the interaction between the diffusing solutes and the motion of the constituent crystalline interfaces. Existing frameworks ignore the dynamic multiplicity of and…
The Cambrian explosion of easily accessible pre-trained diffusion models suggests a demand for methods that combine multiple different pre-trained diffusion models without incurring the significant computational burden of re-training a…
A short summary of the drift-diffusion-Langevin formalism for calculating finite-frequency shot noise in diffusive conductors is presented. Two new results are included in this presentation. First, we arrive at a simple (but accurate)…
Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…
Ambipolar diffusion is a physical mechanism related to the drift between charged and neutral particles in a partially ionized plasma that is key in many different astrophysical systems. However, understanding its effects is challenging due…
Much effort has been put into developing theories for dense fluids, as a result of these efforts many theories work for a certain type of particle or in a certain concentration regime. Rosenfeld proposed a dependence of the self-diffusion…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…
We perform a series of smoothed particle hydrodynamics simulations of isolated dwarf galaxies to compare different metal mixing models. In particular, we examine the role of diffusion in the production of enriched outflows, and in…
This dissertation addresses two aspects of the theory and simulation of stress-diffusion coupling in semiconductors. The first part is a study of the role of kinetics in the formation of pits in stressed thin films. The second part…
This study explores the use of fractional calculus as a possible tool to model wave propagation in complex, heterogeneous media. We illustrate the methodology by focusing on elastic wave propagation in a one-dimensional periodic rod. The…
In this article, a semianalytical approach for demonstrating elastic waves propagation in nanostructures has been presented based on the modified couple-stress theory including acceleration gradients. Using the experimental results and…
We discuss the manner in which the dynamics of tracer polystyrene chains varies with the concentration of matrix polystyrene chains dissolved in toluene. Using fluorescence correlation spectroscopy and theory, it is shown that the…
Particle tracking and displacement covariance matrix techniques are employed to investigate the phonon dispersion relations of two-dimensional colloidal glasses composed of soft, thermoresponsive microgel particles whose…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
The silicon/silicon dioxide (Si/SiO2) interface plays a crucial role in the performance, cost, and reliability of most modern microelectronic devices, from the basic transistor to flash memory, digital cameras, and solar cells. Today the…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…