Related papers: Coupling/decoupling between translational and rota…
As a liquid is progressively supercooled an intriguing weakening of the wavenumber ($q$) dependence of the structural relaxation time $\tau(q)$ in the large q limit is observed both in experiments and simulation studies. Neither the…
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…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
In this paper we develop a theory to calculate the structural relaxation time {\tau} {\alpha} of fragile su percooled liquids. Using the information of the configurational entropy and structure we calculate the number of dynamically free,…
Many investigations shed light on various correlations between structure and dynamics in supercooled liquids; however, a general relation between structure and dynamics remains elusive. This molecular dynamics simulation study identifies…
We study the transport and the relaxation properties of a molecular supercooled liquid by molecular-dynamics numerical simulations. The focus is on the translational motion. Jump motion is detected. At lower temperature the Stokes-Einstein…
Using molecular dynamics simulations of a binary Lennard-Jones model of glass-forming liquids, we examine how the decay of the normalized neighbor-persistence function $C_{\rm B}(t)$, which decays from unity at short times to zero at long…
Using molecular dynamics computer simulations we study the dynamics of a molecular liquid by means of a general class of time-dependent correlators S_{ll'}^m(q,t) which explicitly involve translational (TDOF) and orientational degrees of…
We propose a dynamic structure of coupled dynamic molecular strings for supercooled small polar molecule liquids and accordingly we obtain the Hamiltonian of the rotational degrees of freedom of the system. From the Hamiltonian, the…
Previous studies have suggested a conundrum in the relaxation dynamics of polydisperse supercooled liquids. It has been shown that in two dimensions, the relative relaxation times of particles of different sizes become more similar as the…
We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…
We numerically examine dynamical heterogeneity in a highly supercooled three-dimensional liquid via molecular-dynamics simulations. To define the local dynamics, we consider two time intervals, $\tau_\alpha$ and $\tau_{\text{ngp}}$.…
We use recently introduced three-point dynamic susceptibilities to obtain an experimental determination of the temperature evolution of the number of molecules, N_corr, that are dynamically correlated during the structural relaxation of…
We address the relaxation dynamics in hydrogen-bonded super-cooled liquids near the glass transition, measured via Broad-Band Dielectric Spectroscopy (BDS). We propose a theory based on decomposing the relaxation of the macroscopic dipole…
In stark contrast with the conventional understanding of the glass transition, where the transition from glass to liquid appears as a dynamic process where atoms/molecules cooperatively relax into the equilibrium phase, we experimentally…
We study by computer simulations the coupled rotational and translational dynamics of three important linear diatomic molecules, namely, carbon monoxide (CO), nitric oxide (NO) and cyanide ion (CN-) in water. Translational diffusion of…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
The use of probe molecules to extract the local dynamical and structural properties of complex dynamical systems is an age-old technique both in simulations and experiments. A lot of important information which is not immediately accessible…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
We present a molecular-dynamics study of the solvent reorganization energy of electron transfer in supercooled water. We observe a sharp decrease of the reorganization energy at a temperature identified as the temperature of structural…