Related papers: Nonergodicity parameters for a molecular liquid: A…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
The predictions of the mode-coupling theory of the glass transition (MCT) for the tagged-particle density-correlation functions and the mean-squared displacement curves are compared quantitatively and in detail to results from Newtonian-…
We develop an inertial coupling method for modeling the dynamics of point-like 'blob' particles immersed in an incompressible fluid, generalizing previous work for compressible fluids. The coupling consistently includes excess (positive or…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
The thermodynamic properties of the supercooled liquid state of the mW model of water show anomalous behavior. Like in real water, the heat capacity and compressibility sharply increase upon supercooling. One of the possible explanations of…
Equilibrium probes have been widely used in various noisy quantum metrology schemes. However, such an equilibrium-probe-based metrology scenario severely suffers from the low-temperature-error divergence problem in the weak-coupling regime.…
We investigate a quantum metrological protocol operating in a non-Markovian environment by employing the quantum Brownian motion (QBM) model, in which the system is linearly coupled to a reservoir of harmonic oscillators. Specifically, we…
The time-convolutionless mode-coupling (TMCT) equation for the intermediate scattering function $f_{\alpha}(q,t)$ derived recently by the present author is transformed into a simple nonlinear recursion formula for a generating function…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
We consider a nonlinear microcavity separating a waveguide channel into two parts so as the coupling between them is possible only due to the resonant properties of the microcavity. We provide a rigorous derivation of the equations used in…
We develop a mode coupling theory(MCT) to study the nonequilibrium glass transition behavior of a mono-disperse mixture of active-passive hard-sphere particles. The MCT equations clearly demonstrate that the glass transition is shifted to…
A combination of molecular-dynamics (MD) computer simulation and mode-coupling theory (MCT) is used to elucidate the structure-dynamics relation in sodium-silicate melts (NSx) of varying sodium concentration. Using only the partial static…
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…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
We present simulation results addressing the dynamics of a colloidal system with attractive interactions close to gelation. Our interaction also has a soft, long range repulsive barrier which suppresses liquid-gas type phase separation at…
We discuss a novel approach, the point-to-set correlation functions, that allows to determine relevant static and dynamic length scales in glass-forming liquids. We find that static length scales increase monotonically when the temperature…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
Understanding the physics of glass formation remains one of the major unsolved challenges of condensed matter science. As a material solidifies into a glass, it exhibits a spectacular slowdown of the dynamics upon cooling or compression,…