相关论文: Hydration Dynamics and IR Spectroscopy of 4-Fluoro…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
Infrared absorption spectroscopy study of endohedral water molecule in a solid mixture of H$_2$O@C$_{60}$ and C$_{60}$ was carried out at liquid helium temperature. From the evolution of the spectra during the ortho-para conversion process,…
The most common species in liquid water, next to neutral H$_2$O molecules, are the H$_3$O$^+$ and OH$^-$ ions. In a dynamic picture, their exact concentrations depend on the time scale at which these are probed. Here, using a…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We employ a multi-phase smoothed particle hydrodynamics (SPH) method to study droplet dynamics in shear flow. With an extensive range of Reynolds number, capillary number, wall confinement, and density/viscosity ratio between the droplet…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
Smoothed Particle Hydrodynamics (SPH) methods are advantageous in simulations of fluids in domains with free boundary. Special SPH methods have also been developed to simulate solids. However, there are situations where the matter behaves…
Inelastic x-ray scattering and Brillouin light scattering measurements of the dynamic structure factor of liquid hydrogen fluoride have been performed in the temperature range$ T=214\div 283 K$. The data, analysed using a viscoelastic model…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
Fracture is a very challenging and complicated problem with various applications in engineering and physics. Although it has been extensively studied within the context of mesh-based numerical techniques, such as the finite element method…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
We seek to accelerate and increase the size of simulations for fluid-structure interactions (FSI) by using multiple resolutions in the spatial discretization of the equations governing the time evolution of systems displaying two-way…
Electron and phonon spectra dynamics, as well as features of structural transitions and melting of sodium under pressure within range 0 to 100 GPa are investigated. Electron and phonon spectra of crystal sodium are calculated ab initio…