相关论文: Constraints for precise and accurate fluid inclusi…

A new technique for on-line high resolution isotopic analysis of liquid water, tailored for ice core studies is presented. We built an interface between a Wavelength Scanned Cavity Ring Down Spectrometer (WS-CRDS) purchased from Picarro…

A new technique for high resolution simultaneous isotopic analysis of $\delta^{18}\mathrm{O}$ and $\delta\mathrm{D}$ in liquid water is presented. A continuous stream flash evaporator has been designed that is able to vaporise a stream of…

Laser measurements of the intensity of (201) 3$_{22}$ -- (000) 2$_{21}$ near-infrared water absorption line at 10670.1 \cm\ are made using three different Herriott cells. These measurements determine the line intensity with an standard…

First detections of thermal water vapor absorption lines have been made toward Orion IRc2 using the Short Wavelength Spectrometer (SWS) on board the Infrared Space Observatory (ISO). Grating spectra covering wavelengths 25-45 micron yield…

[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…

Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…

We report the detection of more than 48 velocity-resolved ground rotational state transitions of H2(16)O, H2(18)O, and H2(17)O - most for the first time - in both emission and absorption toward Orion KL using Herschel/HIFI. We show that a…

Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…

To capture specific characteristics of non-Newtonian fluids, during the past years fractional constitutive models have become increasingly popular. These models are able to capture in a simple and compact way the complex behaviour of…

The aim of this paper is to introduce a new computational fluid dynamics method to be called unsmoothed particle hydrodynamics SPH$-i$ which makes few assumptions and makes no assumption beyond the Navier-Stokes equations. The most…

A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure and density in powers of activity) on the basis of…

Smoothed particle hydrodynamics is a particle-based, fully Lagrangian, method for fluid-flow simulations. In this work, fundamental concepts of the method are first briefly recalled. Then, we present a thorough comparison of three different…

First, a meshless simulation method is presented for multiphase fluid-particle flows with a two-way coupled Smoothed Particle Hydrodynamics (SPH) for the fluid and the Discrete Element Method (DEM) for the solid phase. The unresolved fluid…

The equilibrium oxygen isotope fractionation factor between calcite and water (18{\alpha}calcite/H2O) is an important quantity in stable isotope geochemistry and allows in principle to infer temperature variations from carbonate {\delta}18O…

Cleaner analytic technique for quantifying compounds in dense suspension is needed for wastewater and environment analysis, chemical or bio-conversion process monitoring, biomedical diagnostics, food quality control among others. In this…

A new means of incorporating radiative transfer into smoothed particle hydrodynamics (SPH) is introduced, which builds on the success of two previous methods - the polytropic cooling approximation as devised by Stamatellos et al (2007), and…

A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…

Semi-implicit time-stepping schemes for atmosphere and ocean models require elliptic solvers that work efficiently on modern supercomputers. This paper reports our study of the potential computational savings when using mixed precision…

We present a novel implementation of Smoothed Particle Hydrodynamics (SPHS) that uses the spatial derivative of the velocity divergence as a higher order dissipation switch. Our switch -- which is second order accurate -- detects flow…

A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…