Related papers: The Putative Liquid-Liquid Transition is a Liquid-…
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…
In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
We show evidence from computer simulations of a universal feature in the atoms dynamics of simple liquids that heralds the freezing transition. We develop a physically transparent model to shed light on the physics responsible for the…
Applying a numerical transfer-matrix formalism, we obtain complex-valued constrained free energies for the two-dimensional square-lattice nearest-neighbor Ising ferromagnet below its critical temperature and in an external magnetic field.…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
The study of the properties of glass-forming liquids is difficult for many reasons. Analytic solutions of mean field models are usually available only for systems embedded in a space with an unphysically high number of spatial dimensions;…
We analyze the behavior of supercooled fluids under shear both theoretically and numerically. Theoretically, we generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the set…
We develop a thermodynamic description of particles held at a fixed surface potential. This system is of particular interest in view of the continuing controversy over the possibility of a fluid-fluid phase separation in aqueous colloidal…
For the first order transition of the Ising model below $T_c$, Isakov has proven that the free energy possesses an essential singularity in the applied field. Such a singularity in the control parameter, anticipated by condensation theory,…
This perspective article reviews arguments that glass-forming liquids are different from those of standard liquid-state theory, which typically have a viscosity in the mPa$\cdot$s range and relaxation times of order picoseconds. These…
Phase transformations such as freezing typically start with heterogeneous nucleation. Heterogeneous nucleation near a wetting transition, of a crystalline phase is studied. The wetting transition occurs at or near a vapour-liquid transition…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
We study a large class of strongly interacting condensate-like materials, which can be characterized by a normalizable complex-valued function. A quantum wave equation with logarithmic nonlinearity is known to describe such systems, at…
Canonical ensemble molecular dynamics simulations of liquid methanol, modeled using a rigid-body, pair-additive potential, are used to compute static distributions and temporal correlations of tagged molecule potential energies as a means…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…
The present study introduces a renormalization based approach to investigate the relaxation dynamics within supercooled liquids. By applying a numerical scale transformation to potential energies along the temporal axis, we have established…
We analyze the properties of the energy landscape of {\it finite-size} fully connected p-spin-like models whose high temperature phase is described, in the thermodynamic limit, by the schematic Mode Coupling Theory of super-cooled liquids.…
There has been long-standing debate about the physical state and possible phase transformations of confined liquids. In this report we show that a model confined liquid can behave both as a Newtonian liquid with very little change in its…