Related papers: Ice grains grow by dissolution, ripening and grain…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Existence and growth of amorphous order in supercooled liquids approaching glass transition is a subject of intense research. Even after decades of work, there is still no clear consensus on the molecular mechanisms that lead to a rapid…
Many physical systems can be modeled as large sets of domains "glued" together along boundaries - biological cells meet along cell membranes, soap bubbles meet along thin films, countries meet along geopolitical boundaries, and metallic…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
Major components of ices on interstellar grains in molecular clouds - water and carbon oxides - occur at various optical depths. This implies that selective desorption mechanisms are at work. An astrochemical model of a contracting low-mass…
The present paper introduces a mathematical model for studying dynamic grain growth. In particular, we show how characteristic measurements, grain volumes, centroids, and central second-order moments at discrete moments in time can be…
We investigate the roles of stochastic grain heating in the formation of complex organic molecules (COMs) in cold cores, where COMs have been detected. Two different types of grain-size distributions are used in the chemical models. The…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in…
Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…
During the evolution of diffuse clouds to molecular clouds, gas-phase molecules freeze out on surfaces of small dust particles to form ices. On dust surfaces, water is the main constituent of the icy mantle in which a complex chemistry is…
We present the state-of-the-art theoretical modeling, molecular simulation, and coarse-graining strategies for the transport of gases and liquids in nanoporous materials (pore size 1-100 nm). Special emphasis is placed on the transport of…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
The use of probe molecules to extract the local dynamical and structural properties of complex dynamical systems is an age-old technique both in simulations and experiments. A lot of important information which is not immediately accessible…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
Context. The study of the snow line is an important topic in several domains of astrophysics, and particularly for the evolution of proto-stellar environments and the formation of planets. Aims. The formation of the first layer of ice on…
Nonequilibrium thermodynamics formalism is proposed to derive the flux of grainy (bubbles-containing) matter, emerging in a nucleation growth process. Some power and non-power limits, due to the applied potential as well as owing to basic…
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this temperature the formation of ice XI is kinetically hindered…
Sea ice growth with lamellar microstructure containing brine channels has been extensively investigated. However, the quantitative growth information of sea ice remains lack due to the uncontrolled crystalline orientation in previous…