Related papers: Dynamics of Choline Chloride based Deep Eutectic S…
The molasses tail in dense hard core fluids is investigated by extensive event-driven molecular dynamics simulation through the orientational autocorrelation functions. Near the fluid-solid phase transition, there exist three regimes in the…
The density correlation function F(q,t) of the two similar substituted aromatic liquids, Toluene and m-Toluidine, is studied by coherent neutron spin-echo and time-of-flight scattering for wave vectors q around the maximum q_max of the…
N-bearing molecules (like N2H+ or NH3) are excellent tracers of high-density, low-temperature regions like dense cloud cores and could shed light into snowlines in protoplanetary disks and the chemical evolution of comets. However,…
We present a comprehensive investigation of polymer diffusion in the semidilute regime by fluorescence correlation spectroscopy (FCS) and dynamic light scattering (DLS). Using single-labeled polystyrene chains, FCS leads to the…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
We use a recently-derived reformulation of the diffusion constant [Stillinger F H and Debenedetti P G 2005 J. Phys. Chem. B 109 6604] to investigate heterogeneous dynamics and non-Gaussian diffusion in a binary Lennard-Jones mixture. Our…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
Despite being only the 19th most abundant element in the interstellar medium, chlorine's reactivity and volatility give rise to a unique interstellar chemistry, favouring the formation of several chlorine-bearing hydrides. Further, the…
Hybrid QM(DFT)/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. Trajectories are analyzed putting…
We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…
The design of hydrogels that combine mechanical robustness with dynamic reconfigurability remains a fundamental challenge, as increasing crosslink dissociation rates compromise network integrity. This limitation is addressed through the…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
Vitrification during cryopreservation requires a detailed understanding of the dynamic behavior of biological solutions. We investigate ferritin diffusion in glycerol-water mixtures at supercooled temperatures using X-ray Photon Correlation…
High-order harmonic generation (HHG) provides a powerful optical tool for probing ultrafast dynamics on the attosecond timescale. While its mechanisms in gases and solids are well-established, understanding nonlinear optical responses in…
We report new observations of the fundamental $J=1-0$ transition of HCl (at 625.918GHz) toward a sample of 25 galactic star-forming regions, molecular clouds, and evolved stars, carried out using the Caltech Submillimeter Observatory.…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
Dynamics light scattering (DLS) is a widely used techniques to characterize dynamics in soft phases. Evanescent Wave DLS refers to the case of total internal reflection DLS that probes near interface dynamics. We here investigate the use of…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The work presented in this thesis forms part of a program at the Paul Scherrer Institute (PSI) to construct a high intensity superthermal ultra-cold neutron (UCN) source based on solid deuterium as UCN production medium. We carried out a…