Related papers: Local Structure Analysis in $Ab$ $Initio$ Liquid W…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
In network glass including chalcogenides, the network topology of microscopic structures can be tuned by changing the chemical compositions. As the composition is varied, an intermediate phase (IP) singularly different from the adjacent…
In a recent work we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
We present computer simulation results on the dynamic propensity [as defined by Widmer- Cooper, Harrowell, and Fynewever, Phys. Rev. Lett. 93, 135701 (2004)] in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles.…
The presence of a second critical point in water has been a topic of intense investigation for the last few decades. The molecular origins underlying this phenomenon are typically rationalized in terms of the competition between local…
We develop a one-dimensional model for the unsteady fluid--structure interaction (FSI) between a soft-walled microchannel and viscous fluid flow within it. A beam equation, which accounts for both transverse bending rigidity and nonlinear…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…
We use liquid state theory and computer simulations to gain insights into the shape of the structure factor for fluids of particles interacting via a combination of short-range attractions and long-range repulsions. Such systems can…
We propose and numerically implement a local probe of the static self-induced heterogeneity characterizing glass-forming liquids. The method relies on the equilibrium statistics of the overlap between pairs of configurations measured in…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
The profiles of local density of states (LDOS) around different vortex configurations in mesoscopic superconductors are studied taking account of the interference of quasiparticle waves experiencing Andreev reflection within the vortex…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
As amorphous materials get jammed, both geometric and dynamic heterogeneity are observed. We investigate the correlation between the local geometric heterogeneity and local rearrangements in a slowly compressed bidisperse…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
This study aims to extract and characterize structures in fully developed pipe flow at a friction Reynolds number of $\text{Re}_\tau = 12\,400$. To do so, we employ data-driven wavelet decomposition (DDWD) [D.~Floryan and M.~D.~Graham, PNAS…