相关论文: The Structure and Thermodynamic Stability of Rever…

We report Monte Carlo results for the fluid structure of a system of dimeric particles interacting via a core-softened potential. More specifically, dimers interact through a repulsive pair potential of inverse-power form, modified in such…

We use a shell model to study the counterion interactions in a colloidal solution. In this shell model, the counterions are restricted to move inside a spherical region about their host colloidal particle. In particular, we apply Monte…

We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…

We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…

The interactions of hydrated ions with solution and interface partners are strong on a chemical energy scale. Here, we test the foremost \textit{ab initio theory} for evaluation of hydration free energies of ions, namely,…

Mott transitions in real materials are first order and almost always associated with lattice distortions, both features promoting the emergence of nanotextured phases. This nanoscale self-organization creates spatially inhomogeneous…

In this paper we discuss the structure of A4M4 alkali(=A)- tetralide (= M) (= group 14) clusters. Without polarization these polyions consist of a central tetralide tetrahedron with each face capped by an alkali ion. We show that ionic…

Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…

Many experiments investigating magnetic field tuned superconductor-insulator transition (H-SIT), often exhibit low-temperature resistance saturation, which is interpreted as an anomalous metallic phase emerging from a "failed…

Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…

The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…

We examine the hydrodynamics of systems with spontaneously broken multipolar symmetries using a systematic effective field theory. We focus on the simplest non-trivial setting: a system with charge and dipole symmetry, but without momentum…

Competitive solvation of an ion by two or more solvents is one of the key phenomena determining the identity of our world. Solvation in polar solvents frequently originates from non-additive non-covalent interactions. Pre-parametrized…

Organic material in anoxic sediment represents a globally significant carbon reservoir that acts to stabilize Earth's atmospheric composition. The dynamics by which microbes organize to consume this material remain poorly understood. Here…

It is well known that, contrary to the autonomous case, the stability/instability of solutions of nonautonomous linear ordinary differential equations $x' = A(t) x$ is in no relation to the sign of the real parts of the eigenvalues of…

Water-in-salt electrolytes (WiSEs) are a class of super-concentrated electrolytes that have shown much promise in replacing organic electrolytes in lithium-ion batteries. At the extremely high salt concentrations of WiSEs, ionic association…

In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…

In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…

Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…

We report results of 0.05"-resolution observations toward the O-type proto-binary system IRAS 16547-4247 with the Atacama Large Millimeter/submillimeter Array (ALMA). We present dynamical and chemical structures of the circumbinary disk,…