Related papers: Uncertainties in the Static Dielectric Constants c…
Transport coefficients and dielectric relaxation in liquids are often treated as distinct manifestations of molecular dynamics. We show that, in polar liquids, orientational dipolar fluctuations generate a substantial contribution to the…
Dielectric response has been studied for a new manganocuprate, Gd3Ba2Mn2Cu2O12 (Gd3222) as a function of temperature (100 - 300 K) and frequency (75 kHz to 1 MHz). The dielectric constant (e) exhibits a two step increase (two peaks) in e(T)…
We used computer simulation to calculate the electric dipole moments of the alpha and beta tubulin monomers and dimer and found those to be |palpha|=552D, |pbeta|=1193D and |palpha-beta|=1740D respectively. Independent surface plasmon…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
We conducted series of experiments on observing a Stark-type effect in superfluid $^4$He in presence of relative laminar flows of the normal and superfluid components. It is designed a measurement cell which allows us to simultaneously…
The hydrodynamics for a gas of hard-spheres which sometimes experience inelastic collisions resulting in the loss of a fixed, velocity-independent, amount of energy $\Delta $ is investigated with the goal of understanding the coupling…
Dissipative particle dynamics (DPD) is a novel particle method for mesoscale modeling of complex fluids. DPD particles are often thought to represent packets of real atoms, and the physical scale probed in DPD models are determined by the…
Dissipative particle dynamics is a widely used mesoscale technique for the simulation of hydrodynamics (as well as immersed particles) utilizing coarse-grained molecular dynamics. While the method is capable of describing any fluid, the…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
The dielectric constant of CaCu3Ti4O12 is measured with a different electrode geometry than previous measurements. Similar colossal values are obtained showing that they are "intrinsic" to the material. We show that in braced structures…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Starting from a microscopic definition of an alignment vector proportional to the polarization, we discuss the hydrodynamics of polar liquid crystals with local $C_{\infty v}$-symmetry. The free energy for polar liquid crystals differs from…
We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide ($^{138}$BaOH) molecule, using relativistic coupled-cluster theory. By thoroughly investigating the dependence of the…
We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component…
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…
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…
The conventional Clausius-Mossotti polarization equation of state is known to be unstable for polar liquids having molecules with high polarizability. Room temperature water is an important example. The instability in the polarization…
We investigate theoretically and experimentally the optical beam propagation in the nematic liquid crystal with negative dielectric anisotropy, which is aligned homeotropically in a $80\mu m$-thickness planar cell in the presence of an…
The electric dipole moment of the electron (eEDM) can be measured with high precision using heavy polar molecules. In this paper, we report on a series of new techniques that have improved the statistical sensitivity of the YbF eEDM…
Interpreting experimental data in high school experiments can be a difficult task for students, especially when there is large variation in the data. At the same time, calculating the standard deviation poses a challenge for students. In…