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We study the effect of Coulomb correlations on the ultrafast optical dynamics of small metal particles. We demonstrate that a surface-induced dynamical screening of the electron-electron interactions leads to quasiparticle scattering with…
Surface nanobubbles are complex micro- and nanoscale fluid systems. While thermodynamics is believed to dominate nanobubble dynamics, the precise mechanism by which nanobubble evolution is driven by thermodynamics remains unclear. It is…
The universality class of the avalanche behavior in plastically deforming crystalline and amorphous systems has been commonly discussed, despite the fact that the microscopic defect character in each of these systems is different. In…
The standard DLVO theory offers a limited description of ionic-surfacted magnetic colloids in near aggregation regimes. Correcting the electrical double layer term for ionic surfactants is not enough to successfully simulate the systems.…
The transport of biomolecules, drugs, or reactants encapsulated inside stimuli-responsive polymer networks in aqueous media is fundamental for many material and environmental science applications, including drug delivery, biosensing,…
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…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
We use a coarse grained solvent model to study the self assembly of two nano-scale hydrophobic particles in water. We show how solvent degrees of freedom are involved in the process. By using tools of transition path sampling, we elucidate…
In our previous publication (Ref. 1) we have shown that the data for the normalized diffusion coefficient of the polymers, $D_p/D_{p0}$, falls on a master curve when plotted as a function of $h/\lambda_d$, where $h$ is the mean…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
Non-linear theory of diffusion of impurities in porous materials upon ultrasonic treatment is described. It is shown that at a defined value of deformation amplitude, an average concentration of vacancies and temperature as a result of the…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
Understanding energy transport in semiconductors is critical for design of electronic and optoelectronic devices. Semiconductor material properties such as charge carrier mobility or diffusion length are commonly measured in bulk crystals…
Based on the theory of the optical properties of fractal clusters, which is an operator-based modification of the coupled-dipole method, an alternate solution is proposed for the problem of adequately describing the evolution of optical…
Sinking marine snow particles, composed primarily of organic matter, control the global export of photosynthetically fixed carbon from the ocean surface to depth. The fate of sedimenting marine snow particles is in part regulated by their…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
In this work, we aimed to replicate and extend the results presented in the DiffFluid paper[1]. The DiffFluid model showed that diffusion models combined with Transformers are capable of predicting fluid dynamics. It uses a denoising…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
We present a novel method to measure transient photovoltage at nanointerfaces using ultrafast electron diffraction. In particular, we report our results on the photoinduced electronic excitations and their ensuing relaxations in a…