Search results for "LIQUID WATER"
showing 10 items of 61 documents
Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water.
2014
The interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the traditional nearly tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen-bond network in water. Here, we present new insights into the nature of local interactions in ice and liquid water obtained using a first-principle energy decomposition method. A comparative analysis shows that the majority of molecules in liquid water in our simulation exhibit hydrogen-bonding energy patterns similar to those in ice and retain the four-fold coordination with only moderately distorted tetrahedral configurations. Although this result indicates that the tra…
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
2013
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water cluste…
Near-Infrared Spectra of Water Confined in Silica Hydrogels in the Temperature Interval 365−5 K
2002
We have used a sol−gel technique to obtain optically transparent hydrogels in which water is trapped within a tridimensional disordered silica matrix. A suitable aging of these hydrogels enables to have transparent noncracking samples down to cryogenic temperatures. We report the optical absorption spectra, in the near-infrared region, of water trapped in our silica hydrogels, measured in the temperature range 365−5 K, and we compare them with the same spectra of liquid water, measured in the temperature range 365−263 K. The data show that it is possible to have noncrystallizing water even at 5 K: indeed, the overtone bands at ∼1.41 μm and at ∼1.155 μmtypical of “weakly bonded” water molec…
Degradation of fluoride-free MIL-100(Fe) and MIL-53(Fe) in water: Effect of temperature and pH
2016
Abstract The degradation in liquid water of two iron-containing MOFs MIL-100(Fe) and MIL-53(Fe) synthesized in fluoride-free conditions was studied. It was found that dispersing the MOFs in deionized water (1 mg/mL) results in the decrease of pH to 2.9 for MIL-100(Fe) and to 4.5 for MIL-53(Fe). Given this finding the stability of the MOFs in liquid water was characterized under two different sets of conditions: 1) reflux in water at 100 °C under obtained pH and 2) at ambient temperature under adjusted pH 7. After reflux of MIL-100(Fe) at 100 °C its XRD pattern remains unchanged, however a strong decrease of its BET surface area and appearance of α-Fe 2 O 3 nanoparticles point out to a parti…
Monte Carlo calculation of dose rate distributions around 0.5 and 0.6 mm in diameter 192Ir wires
1999
Monte Carlo simulations of absolute dose rate in liquid water are presented in the form of away-along tables for 1 and 5 cm 192 Ir wires of 0.5 and 0.6 mm diameter. Simulated absolute dose rate values can be used as benchmark data to verify the calculation results of treatment planning systems or directly as input data for treatment planning. Best fit value of an attenuation coefficient suitable for use in Sievert integral-type calculations has been derived based on Monte Carlo simulation results. For the treatment planning systems that are based on the TG43 formalism we have also computed the required dosimetry parameters.
Durability of biodegradable polymers for the conservation of cultural heritage
2019
The use of polymers for conservation of cultural heritage is related to the possibility to slow down or stop natural deterioration which, in many cases, corresponds to stopping the entrance of liquid water and to favour spontaneous water vapour removal. Unfortunately, hydrophobicity is generally favoured by surface roughness and thus competitive with transparency. It is therefore important to find an optimal balance hydrophobicity, transparency and durability (especially to photooxidation). However, polymers typically used for applications in this field come from non-renewable resources and are not biodegradable. In this work, the mechanical, structural and optical properties of PLA, PBAT a…
Impact of cloud processes on aerosol particle properties: results from two ATR-42 flights in an extended stratocumulus cloud layer during the EUCAARI…
2011
Abstract. Within the European Aerosol Cloud Climate and Air Quality Interactions (EUCAARI) project, the Meteo France research aircraft ATR-42 was operated from Rotterdam airport during May 2008, to perform scientific flights dedicated to the investigation of aerosol-cloud interactions. Therein, the objective of this study is to illustrate the impact of cloud processing on the aerosol particles physical and chemical properties. The presented results are retrieved from measurements during a double-flight mission from Rotterdam (Netherlands) to Newcastle (UK) and back using data measured with compact Time of Flight Aerosol Mass Spectrometer (cToF-AMS) and Scanning Mobility Particle Sizer (SMPS…
Life in the Solar System?
2010
Europa, the smallest of the four moons of Jupiter discovered by Galileo Galilei, has attracted much speculation on whether it might be inhabited ever since it was observed by the Voyager probes. This is mostly due to the fact that water, or better said, water-ice, is the most evident feature of that world, with ice covering this interesting satellite completely, turning it into a smooth white ball.
Simulations clarify when supercooled water freezes into glassy structures
2014
Although liquid water is a ubiquitous substance and its properties are crucial for all living species, the precise understanding of these properties is still a matter of active scientific research. One rather mysterious aspect concerns the conditions when undercooled water freezes not into ice crystals but into glass-like structures. Based on a rather novel type of computer simulation approach, in PNAS, Limmer and Chandler (1) propose a nonequilibrium phase diagram that attempts to clarify the conditions (temperature, pressure, cooling protocol) under which one should observe transitions from undercooled water to different forms of amorphous ice.
A Radiation Fog Model with a Detailed Treatment of the Interaction between Radiative Transfer and Fog Microphysics
1990
Abstract A one-dimensional radiation fog model is presented which includes a detailed description of the interaction between atmospheric radiative transfer and the microphysical structure of the fog. Aerosol particles and activated cloud droplets are treated using a two-dimensional joint size distribution whereby the activation process of aerosols is explicitly modeled. For this purpose a new positive definite semi-Lagrangian advection scheme is developed that produces only small numerical diffusion and is numerically very efficient. For the radiative calculations, time dependent attenuation parameters are determined from the actual particle size distributions. The diffusional growth of the…