Related papers: Molecular Correlations in a Supercooled Liquid
Liquids in equilibrium exhibit two types of disorder, simple and complex. Typical simple disorder liquid are liquid nitrogen, or weakly polar liquids. Complex liquids concern those who can form long lived local assemblies, and cover a large…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
We investigate by Molecular-Dynamics simulations the fast mobility - the rattling amplitude of the particles temporarily trapped by the cage of the neighbors - in mildly supercooled states of dense molecular (linear trimers) and atomic…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
We study physical properties of strongly coupled massive quantum liquids from their spectral functions using the AdS/CFT correspondence. The generic model that we consider is dense, heavy fundamental matter coupled to SU(N_c) super…
The orientational dynamics of supercooled glycerol using molecular dynamics simulations for temperatures ranging from 323 K to 253 K, is probed through correlation functions of first and second ranks of Legendre polynomials, pertaining…
A theory which uses data of the static pair-correlation function is developed to calculate quantities associated with the viscous slowing down of supercooled liquids. We calculate value of the energy fluctuations that determine the number…
The main focus of this thesis is the theoretical study of strongly interacting quantum mixtures confined in one dimension and subjected to a harmonic external potential. Such strongly correlated systems can be realized and tested in…
We investigate long-range correlations (LRCs) induced by shear flow using the molecular dynamics (MD) simulation. We observe the LRCs by comparing the MD results with the linearized fluctuating hydrodynamics (LFH). We find that the MD…
The pair correlation function of a strongly interacting one-dimensional quantum dot is evaluated analytically within the framework of the spin coherent Luttinger liquid model. The influence of electron interactions and temperature on the…
For over 30 years, mode-coupling theory (MCT) has been the de facto theoretic description of dense fluids and the liquid-glass transition. MCT, however, is limited by its ad hoc construction and lacks a mechanism to institute corrections.…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations…