Related papers: Hydration Dynamics and IR Spectroscopy of 4-Fluoro…
We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
Aqueous solutions of HF and HCl behave very differently at intermediate concentrations: HCl dissociates completely, whereas HF remains only partially dissociated and forms bifluoride (HF$_2^-$). This should lead to different excess-proton…
Despite the recent interest in the discontinuous shear-thickening (DST) behaviour, few computational works tackle the rich hydrodynamics of these fluids. In this work, we present the first implementation of a microstructural DST model in…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
In this study we investigated the capabilities of the mesh-free, Lagrangian particle method (Smoothed Particle Hydrodynamics, SPH) to simulate the detailed hydrodynamic processes generated by both spilling and plunging breaking waves within…
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed-phase for various experimental observables ranging from…
In this paper, we present a multi-resolution smoothed particle hydrodynamics (SPH) method for modeling fluid-structure interaction (FSI) problems. By introducing different smoothing lengths and time steps, the spatio-temporal discretization…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
In a recent letter (PRL,121,246101,2018), Sun et al. reported that combined MD simulation and sum frequency generation vibrational spectroscopy (SFG-VS) measurements led to conclusions of a broad and exponentially decaying orientational…
The interfacial stiffness of structure II cyclopentane hydrate in cyclopentane liquid has been measured by the Capillary Wave Fluctuation (CWF) method for an equilibrated system with temperature of T=280K and pressure of P~20bar, close to…
Phoretic particles self-propel using self-generated physico-chemical gradients at their surface. Within a suspension, they interact hydrodynamically by setting the fluid around them into motion, and chemically by modifying the chemical…
In the framework of the Herschel-WISH key program, several ortho-H2O and para-H2O emission lines, in the frequency range from 500 to 1700 GHz, were observed with the HIFI instrument in two bow-shock regions (B2 and R) of the L1157 cloud.…
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…
Simulations of over $10^3$ hydrodynamically coupled solid spheres are performed to investigate collective motion of linear trains and regular square arrays of particles suspended in a fluid bounded by two parallel walls. Our novel…
We describe the implementation and testing of a smoothed particle hydrodynamics (SPH) code that solves the equations of radiation hydrodynamics in the flux-limited diffusion (FLD) approximation. The SPH equations of radiation hydrodynamics…
We present an experimental study of short-time diffusion properties in fluid-like suspensions of monodisperse charge-stabilized silica spheres suspended in DMF. The static structure factor S(q), the short-time diffusion function, D(q), and…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Multi-phase phenomena remain at the heart of many challenging fluid dynamics problems. Molecular fluxes at the interface determine the fate of neighboring phases, yet their closure far from the continuum needs to be modeled. Along the…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…