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We are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and nonlinear and can exhibit complex…
We present a quantitative description of the thermodynamics in a supercooled binary Lennard Jones liquid via the evaluation of the degeneracy of the inherent structures, i.e. of the number of potential energy basins in configuration space.…
The coalescence of two liquid drops surrounded by a viscous gas is considered in the framework of the conventional model. The problem is solved numerically with particular attention to resolving the very initial stage of the process which…
Carbon capture and storage in basalt is being actively investigated as a scalable climate change mitigation option. Accurate geochemical modeling prediction of the extent and rate of CO2 mineralization is a critical component in assessing…
The structure and dehydration mechanism of the proton conducting oxide Ba$_{2}$In$_{2}$O$_{5}$(H$_{2}$O)$_{x}$ are investigated by means of variable temperature Raman spectroscopy together with inelastic neutron scattering. At room…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
Soft porous materials, such as biological tissues and soils, are exposed to periodic deformations in a variety of natural and industrial contexts. The detailed flow and mechanics of these deformations have not yet been systematically…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
The framework of invariant parameterization is extended to higher-order closure schemes. We also define, for the first time, generalized invariant parameterization schemes, where symmetries of the corresponding original model are preserved…
Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…
While heat transport by baroclinic turbulence in oceans and planetary atmospheres is well described by a two-layer model, the relative depth of the two layers varies greatly depending on the situation of interest, making it an important…
We report on the fabrication and characterization of patterned high-mobility two-dimensional electron gases (2DEG) formed on SrTiO$_3$ (STO) substrate surfaces by hydrogen plasma exposure. The resulting devices consistently showed high…
Geological storage of CO$_2$ in deep saline aquifers is a promising measure to mitigate global warming by reducing the concentration of this greenhouse gas in the atmosphere. When CO$_2$ is injected in the geological formation, it dissolves…
Similarities in the non-mass dependent isotopic composition of refractory elements with the bulk silicate Earth suggest that both the Earth and the Moon formed from the same material reservoir. On the other hand, the Moon's volatile…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
Nonintegrability plays a crucial role in thermalization and transport processes in many-body Hamiltonian systems, yet its quantitative effects remain unclear. To reveal the connection between the macroscopic relaxation properties and the…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
We characterize steady-state static and dynamic properties in a broad class of mass transport processes on a periodic hypercubic lattice of volume $L^d$, where both mass and {\it center-of-mass} (CoM) remain conserved and detailed balance…
H2 formation is an important process in post-shock regions, since H2 is an active participant in the cooling and shielding of the environment. The onset of H2 formation therefore has a strong effect on the temperature and chemical evolution…
Subsurface fluid flow and solute transport are pivotal in addressing pressing energy, environmental, and societal challenges, such as geological CO2 storage. Basaltic rocks have gained prominence as suitable geological substrates for…