Related papers: Quantification of classical and non-classical crys…
The current state-of-the-art theoretical estimations lead to cross-sections for $AA \to \gamma \gamma AA$ which are somewhat smaller than the measured ones by the ATLAS and CMS Collaborations, which motivates the searching and calculation…
Using the crystallization transition in a Lennard-Jones fluid as example, we show that mean first-passage time based methods may underestimate the reaction rates. We trace the reason of this deficiency back to the non-Markovian character of…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
The current work combines the Cluster Dynamics (CD) technique and CALPHAD-based precipitation modeling to address the second phase precipitation in cold-worked (CW) 316 stainless steels (SS) under irradiation at 300-400 C. CD provides the…
We study analytically and numerically a model metabolic cycle composed of an arbitrary number of species of catalytically active particles. Each species converts a substrate into a product, the latter being used as the substrate by the next…
Advances in synthetic methods have spawned an array of nanoparticles and bio-inspired molecules of diverse shapes and interaction geometries. Recent experiments indicate that such anisotropic particles exhibit a variety of 'nonclassical'…
We present certain mathematical aspects of an information method which was formulated in an attempt to investigate diffusion phenomena. We imagine a regular dynamical hamiltonian systems under the random perturbation of thermal (molecular)…
We describe a comprehensive model for the formation and morphological development of atmospheric ice crystals growing from water vapor, also known as snow crystals. Our model derives in part from empirical measurements of the intrinsic ice…
Wet chemistry C-S-H precipitation experiments were performed under controlled conditions of solution supersaturation in the presence and absence of gluconate and three hexitol molecules. Characterization of the precipitates with SAXS and…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and Al3Sc which for low supersaturations of the solid solution have the L12 structure. The aim of the present study is to model at an atomic scale this kinetics of…
The crystallisation that occurs when a drop is placed in contact with a cold surface is a particularly challenging phenomenon to capture experimentally and describe theoretically. The situation of a liquid-liquid interface, where crystals…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
Outflows are a pervasive feature of mechanical feedback from super star clusters (SSC) in starburst galaxies, playing a fundamental role in galaxy evolution. Observations are now starting to confirm that outflows can undergo catastrophic…
Microbially induced calcite precipitation (MICP) is a technology for sealing leakage paths to ensure the safe storage of CO$_2$ in geological formations. In this work we introduce a numerical simulator of MICP for field-scale studies. This…
In this article we study the interface generated by the collision between two cristals growing layer by layer on a one-dimensional substrate through random decomposition of particles. We relate this interface with the notion of beta-path in…
In this work our previous fully differential ionization cross section calculations using the semiclassical, impact parameter method are improved by a new method suitable to calculate impact parameter values corresponding to different…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
Despite its fundamental and technological importance, a microscopic understanding of the crystallization process is still elusive. By computer simulations of the hard-sphere model we reveal the mechanism by which thermal fluctuations drive…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…