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The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
Sublattice melting is the loss of order of one lattice component in binary or ternary ionic crystals upon increase in temperature. A related transition has been predicted in colloidal crystals. To understand the nature of this transition,…
We derive and simulate a mathematical model for mechanotransduction related to the Rho GTPase signalling pathway. The model addresses the bidirectional coupling between signalling processes and cell mechanics. A numerical method based on…
We study the properties of an anisotropically paired superconductor in the presence of a specularly reflecting surface. The bulk stable phase of the superconducting order parameter is taken to have $d_{x^2-y^2}$ symmetry. Contributions by…
The field of quantum simulations in ultra-cold atomic gases has been remarkably successful. In principle it allows for an exact treatment of a variety of highly relevant lattice models and their emergent phases of matter. But so far there…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
In the field of nanoconfined fluids, there are striking examples of deformation/transport coupling in which mechanical solicitation of the confining host and dynamics of the confined fluid impact each other. While this intriguing behavior…
We model the intensity of emission lines from the CO molecule, based on hydrodynamic simulations of spirals, mergers, and high-redshift galaxies with very high resolutions (3pc and 10^3 Msun) and detailed models for the phase-space…
Direct numerical simulations of compressible turbulent channel flow at supersonic and hypersonic Mach numbers are performed using a thermally perfect gas model for CO$_2$. The objective is to assess the role of structure-preserving…
Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…
We study the effect of density fluctuations induced by turbulence on the HI/H$_2$ structure in photodissociation regions (PDRs) both analytically and numerically. We perform magnetohydrodynamic numerical simulations for both subsonic and…
Recent studies indicate that altimetric observations of the ocean's mesoscale eddy field reflect the combined influence of surface buoyancy and interior potential vorticity anomalies. The former have a surface-trapped structure, while the…
We observe linewidths below the natural linewidth for a probe laser on a {\it two-level system}, when the same transition is driven by a strong control laser. We take advantage of the fact that each level is made of multiple magnetic…
Large scale dynamical systems (e.g. many nonlinear coupled differential equations) can often be summarized in terms of only a few state variables (a few equations), a trait that reduces complexity and facilitates exploration of behavioral…
A multi-scale method for the hyperbolic systems governing sediment transport in subcritical case is developed. The scale separation of this problem is due to the fact that the sediment transport is much slower than flow velocity. We first…
Accurately simulating coupled physical processes under uncertainty is essential for reliable modeling and design in performance-critical applications such as combustion systems. Ablative heat shield design, as a specific example of this…
JWST is discovering a plethora of species in planet-forming disks around very low-mass stars such as C2H2, C6H6, C4H2, CH3 etc. The column densities of these species retrieved from 0D slab models are very large, e.g. of the order of…
Irreversible thermodynamics of simple fluids have been connected recently to the theory of dynamical systems and some interesting assumptions have been made about the nature of the associated invariant measures. We show that the tests of…
Sodium cobaltate Na_xCoO_2 as dopable strongly correlated layered material with a triangular sublattice still poses a challenging problem in condensed matter. The intriguing interplay between lattice, charge, spin and orbital degrees of…