Related papers: Structure of Liquid Nitromethane: Comparison of Si…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
We outline a strategy for quantitatively evaluating the conformational characteristics of self-assembled structures using the techniques of contrast variation small angle neutron scattering. By means of basis function expansion, a case…
Direct Numerical Simulations of two superposed fluids in a channel with a textured surface on the lower wall have been carried out. A parametric study varying the viscosity ratio between the two fluids has been performed to mimic both {\bf…
In this work we address a novel feature of spreading dynamics of tiny liquid droplets on solid surfaces, namely the case where the ends of the molecules feel different interactions to the surface. We consider a simple model of dimers and…
Molecular dynamics calculations and optical spectroscopy measurements of weakly active infrared modes are reported. The results are qualitatively understood in terms of the "motional diminishing" of IR lines, a process analogous to the…
Liquid water, at ambient conditions, has short-range density correlations which are well known in literature. Surprisingly, large scale molecular dynamics simulations reveal an unusually long-distance correlation in `longitudinal' part of…
Mathematical diffraction theory is concerned with the diffraction image of a given structure and the corresponding inverse problem of structure determination. In recent years, the understanding of systems with continuous and mixed spectra…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…
Electron scattering on liquid samples has been enabled recently by the development of ultrathin liquid sheet technologies. The data treatment of liquid-phase electron scattering has been mostly reliant on methodologies developed for gas…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction methods is complicated by their low scattering cross-sections. Here we demonstrate that megaelectronvolt ultrafast electron diffraction is sufficiently…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
A microfluidic device is constructed from PDMS with a single channel having a short section that is a thin flexible membrane, in order to investigate the complex fluid-structure interaction that arises between a flowing fluid and a…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
In the past, laser propagation in a fluid with heat transfer has been modeled using simplistic conduction and convection conditions yielding inaccurate predictions. Here we present a detailed numerical study describing the thermal profile…
Experiments and computer simulations have established that liquid water's surfaces can deviate in important ways from familiar bulk behavior. Even in the simplest case of an air-water interface, distinctive layering, orientational biases,…