相关论文: Hydration Dynamics and IR Spectroscopy of 4-Fluoro…
The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are…
Phase field model (PFM) is an efficient fracture modeling method and has high potential for hydraulic fracturing (HF). However, the current PFMs in HF do not consider well the effect of in-situ stress field and the numerical examples of…
The weakly compressible Smoothed Particle Hydrodynamics (SPH) is known to suffer from the pressure oscillation, which would undermine the simulation stability and accuracy. To address this issue, we propose a generalized density dissipation…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
We present diffSPH, a novel open-source differentiable Smoothed Particle Hydrodynamics (SPH) framework developed entirely in PyTorch with GPU acceleration. diffSPH is designed centrally around differentiation to facilitate optimization and…
We study the effects of ions on the reorientation dynamics of liquid water with polarization-resolved femtosecond mid-infared spectroscopy. We probe the anisotropy of the excitation of the O-D stretch vibration of HDO molecules in solutions…
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…
A generalized Hydrodynamics, referred to as Mesoscopic Hydro-Thermodynamics, of phonons in semiconductors is presented. It involves the descriptions of the motion of the quasi-particle density and of the energy density. The hydrodynamic…
The dynamic structure factor of superfluid $^4$He has been investigated at very low temperatures by inelastic neutron scattering. The measurements combine different incoming energies resulting in an unprecedentedly large dynamic range with…
In this work we perform an ab-initio study of an ideal two-dimensional sample of 4He atoms, a model for 4He films adsorbed on several kinds of substrates. Starting from a realistic hamiltonian we face the microscopic study of the excitation…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
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…
In this paper, a novel hybrid FEM and Peridynamic modeling approach proposed in Ni et al. (2020) is used to predict the dynamic solution of hydro-mechanical coupled problems. A modified staggered solution algorithm is adopted to solve the…
We present neutron scattering measurements on the dynamics of hemoglobin (Hb) in human red blood cells in vivo. Global and internal Hb dynamics were measured in the ps to ns time- and {\AA} length-scale using quasielastic neutron…
Polarized Fourier-Raman spectra of K, Rb and Tl hydrogen phthalates are studied at the 1064 nm excitation. The frequencies of internal vibrations in hydrogen phthalates are assigned to vibrations of orthophenylene and carboxyl groups. A…
The study of the shape of droplets on surfaces is an important problem in the physics of fluids and has applications in multiple industries, from agrichemical spraying to microfluidic devices. Motivated by these real-world applications,…
We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: PVA, PHEA, PHEMA, PBA, PMEMA, PEG, and PMEA. The analysis integrates four perspectives: the water-content…
Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as…
Water in contact with mineral interfaces is important for a variety of different processes. Here, we present a combined theoretical-experimental study which provides a quantitative, molecular-level understanding of the ubiquitous and…