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The microstructure of metals and foams can be effectively modelled with anisotropic power diagrams (APDs), which provide control over the shape of individual grains. One major obstacle to the wider adoption of APDs is the computational cost…
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
In the interstellar medium (ISM), the formation of complex organic molecules (COMs) is largely facilitated by surface reactions. However, in cold dark clouds, thermal desorption of COMs is inefficient because of the lack of thermal energy…
Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature within an hour for various materials. However, no existing theory explains this phenomenon since nanocrystals do not grow at room…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
The diffusion-driven growth of a dense cloud of bubbles immersed in a gas-supersaturated liquid is a problem that finds applications in several modern technologies such as solvent-exchange micro-reactors, nanotechnology or the manufacturing…
We present a multiscale simulation algorithm for amorphous materials, which we illustrate and validate in a canonical case of dense granular flow. Our algorithm is based on the recently proposed Spot Model, where particles in a dense random…
Standard gradient descent methods are susceptible to a range of issues that can impede training, such as high correlations and different scaling in parameter space.These difficulties can be addressed by second-order approaches that apply a…
We continue our numerical study of quantum belief propagation initiated in [Phys. Rev. A, 77 (2008), p. 052318]. We demonstrate how the method can be expressed in terms of an effective thermal potential that materializes when the system…
Context. The level of porosity of interstellar ices - largely comprised of amorphous solid water (ASW) - contains clues on the trapping capacity of other volatile species and determines the surface accessibility that is needed for solid…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
Despite the large number of experiments demonstrating that grains in a metallic material can grow at room temperature due to applied mechanical load, the mechanisms and the driving forces responsible for mechanically induced grain…
We study the relaxation of a highly collisional, ultracold but nondegenerate gas of polar molecules. Confined within a harmonic trap, the gas is subject to fluid-gaseous coupled dynamics that lead to a breakdown of first-order…
We first present an empirical study of the Belief Propagation (BP) algorithm, when run on the random field Ising model defined on random regular graphs in the zero temperature limit. We introduce the notion of maximal solutions for the BP…
The binding energies (BE) of molecules on the interstellar grains are crucial in the chemical evolution of the interstellar medium (ISM). Both temperature programmed desorption (TPD) laboratory experiments and quantum chemistry computations…
Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation…
Mixed-phase clouds, composed of supercooled liquid droplets and ice crystals, play a critical role in weather and climate systems. Their complex microphysical interactions and coupling with turbulence at microscales govern the cloud…
We present a chemical kinetics model of the solid-phase chemical evolution of a comet, beginning with a long period of cold-storage in the Oort Cloud, followed by five orbits that bring the comet close to the Sun. The chemical model is…