Temperature-Dependent Liquid Water Structure for Individual Micron-Sized, Supercooled Aqueous Droplets with Inclusions

2021 ◽  
Author(s):  
Liora E. Mael ◽  
Gordon Peiker ◽  
Heidi L. Busse ◽  
Vicki H. Grassian
Keyword(s):  
Liquid Water ◽  
Water Structure ◽  
Temperature Dependent

Some peculiarities of liquid water structure

2003 ◽  
Vol 106 (2-3) ◽  
pp. 167-177 ◽  
Author(s):  
N.A. Chumaevskii ◽  
M.N. Rodnikova
Keyword(s):  
Liquid Water ◽  
Water Structure

Ab initio spectroscopy of water under electric fields

2019 ◽  
Vol 21 (38) ◽  
pp. 21205-21212 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Sebastiano Trusso ◽  
Franz Saija
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Electric Fields ◽  
Liquid Water ◽  
High Frequency ◽  
Water Structure ◽  
Ir And Raman Spectra ◽  
Bulk Liquid ◽  
Librational Mode ◽  
Ir And Raman

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

scholarly journals X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

2018 ◽  
Author(s):  
Zhaoru Sun ◽  
Lixin Zheng ◽  
Mohan Chen ◽  
Michael L. Klein ◽  
Francesco Paesani ◽  
...  
Keyword(s):  
Liquid Water ◽  
Quantum Effect ◽  
Water Structure ◽  
Quantitative Agreement ◽  
Spectral Signature ◽  
Electron Hole ◽  
X Ray ◽  
Line Shapes ◽  
Short Range Ordering ◽  
X Ray Absorption

<div> <div> <div> <p>Based on electron-hole excitation theory, we investigate the X-ray absorption spectral signature of nuclear quantum effect in liquid water, whose molecular structure is simulated by path-integral molecular dynamics using the MB-pol model. Compared to spectra generated from classically modeled water structure, quantum nuclei has important effect on spectra in terms of both the spectral energies and their line shapes. At the short-range ordering of H-bond network, the delocalized protons increase the fluctuations on the intramolecular covalency and broaden the pre-edge of the spectra. For intermediate-range and long-range orderings, the observed red and blue shifts of the main-edge and post-edge are attributed to the so-called competing quantum effects, under which both the weak and well-formed H-bonds are promoted. The theoretical spectra are in nearly quantitative agreement with the available experimental data. </p> </div> </div> </div>

scholarly journals Using Attenuated Total Reflection (ATR) Apparatus to Investigate the Temperature Dependent Dielectric Properties of Water, Ice, and Tissue-Representative Fats

2021 ◽  
Author(s):  
Zoltan Vilagosh ◽  
Alireza Lajevardipour ◽  
Dominique Appadoo ◽  
Saulius Juodkazis ◽  
Andrew Wood
Keyword(s):  
Refractive Index ◽  
Dielectric Properties ◽  
Liquid Water ◽  
Complex Refractive Index ◽  
Rapid Change ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Temperature Dependent ◽  
Minimal Sample ◽  
Emulsified Water

A novel method of investigating the temperature dependent variation of aspects of the complex refractive index n* in samples in the THz range using continuous, non-polarised, synchrotron radiation is presented. The method relies on the use of ATR apparatus, and retains the advantage of minimal sample preparation, which is a feature of ATR techniques. The method demonstrates the viability of rapidly monitoring temperature reflectance whilst continuously heating or cooling samples by using a temperature variable Thermal Sample Stage. The method remains useful when the refractive index of the sample precludes attenuated total reflection study. This is demonstrated with the water reflectance experiments. The temperature dependent ATR reflectance of tissue-representative fats (lard and Lurpak&reg; butter) was investigated with the novel approach. Both are within the ATR range of the diamond crystal in a &ldquo;true&rdquo; ATR mode. Lard showed no clear temperature variation between -15 0C and 24 0C at 0.7 to 1.15 THz or 1.70 to 2.25 THz. Lard can be regarded as having invariable, constant, dielectric properties within mixtures when biological substances are being assessed for temperature dependent dielectric variation within the stated THz ranges. Lurpak&reg; butter (water content 14.7%) displayed temperature dependent reflectance features with a steady decline in reflectivity with increasing temperature. This is in line with the temperature-dependent behaviour of liquid water. There is no rapid change in reflectance, even at -20 0C, suggesting that emulsified water retains liquid-water-like THz properties at freezing temperatures.

Determination of Liquid Water Structure

1976 ◽  
Author(s):  
Enrico Clementi
Keyword(s):  
Liquid Water ◽  
Water Structure

Ultrafast pump-probe and 2DIR anisotropy and temperature-dependent dynamics of liquid water within the E3B model

2014 ◽  
Vol 141 (2) ◽  
pp. 024509 ◽  
Author(s):  
Yicun Ni ◽  
J. L. Skinner
Keyword(s):  
Liquid Water ◽  
Temperature Dependent ◽  
Pump Probe

The dynamical and liquid water structure of the small cumulus as determined from its environment

1980 ◽  
Vol 118 (2) ◽  
pp. 935-952 ◽  
Author(s):  
James W. Telford ◽  
Peter B. Wagner
Keyword(s):  
Liquid Water ◽  
Water Structure

Prediction of the Temperature-Dependent Thermal Conductivity and Shear Viscosity for Rigid Water Models

2012 ◽  
Vol 3 (3) ◽  
Author(s):  
Yijin Mao ◽  
Yuwen Zhang
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Shear Viscosity ◽  
Liquid Water ◽  
Nonequilibrium Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Range ◽  
Site Model ◽  
Water Models ◽  
Temperature Dependent Thermal Conductivity

The temperature-dependent thermal conductivity and shear viscosity of liquid water between 283 and 363 K are evaluated for eight rigid models with reverse nonequilibrium molecular dynamics (RNEMD). In comparison with experimental data, five-site models (TIP5P and TIP5P-Ew) have apparent advantages in estimating thermal conductivities than other rigid water models that overestimate the value by tens of percent. For shear viscosity, no single model can reproduce all experimental data; instead, five- and four-site models show their own strength in a certain temperature range. Meanwhile, all of the current rigid models obtain lower values than experimental data when temperature is lower than 298 K, while the TIP5P and TIP5P-Ew models can relatively accurately predict the values over others at a temperature range from 298 to 318 K. At a higher temperature range shear viscosity of liquid water can be reproduced with a four-site model (TIP4P-2005, TIP4P-Ew) fairly well.

Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water

2003 ◽  
Vol 90 (7) ◽  
Author(s):  
Kristofer Modig ◽  
Bernd G. Pfrommer ◽  
Bertil Halle
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Temperature Dependent
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