Transport properties of bulk water at 243–550 K: a Comparative molecular dynamics simulation study using SPC/E,TIP4P,and TIP4P/2005 water models

ABSTRACT

Molecular dynamics simulations of various water models – SPC/E (extended simple point charge), TIP4P (transferable intermolecular potential 4 points), and TIP4P/2005 – have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 243–550?K with Ewald summation. The transport properties (self-diffusion coefficients D, viscosities η, and thermal conductivities λ) of SPC/E, TIP4P, and TIP4P/2005 water were evaluated at 243–550?K and compared with experimental data. The temperature dependence of transport properties of SPC/E, TIP4P and TIP4P/2005 water was discussed to determine how reliable the models are over this temperature range.     

Grain-size-dependent thermal conductivity of nanocrystalline materials

In order to study the influence of grain size and lattice strain on the thermal conductivity of nanocrystalline (NC) materials, both experimental and theoretical studies were carried out on NC copper. The NC copper samples were prepared by hot isostatic pressing of nano-sized powder particles with mean grain size of 30 nm. The thermal behaviors of the samples were measured to be 175.63–233.37 W (m K)^?1 by using a laser method at 300 K, which is 45.6 and 60.6 % of the coarse-grained copper, respectively. The average grain size lies in the range of 56–187 nm, and the lattice strain is in the range of ?0.21 to ?0.45 % (in the direction of 111) and ?0.09 to 0.92 % (in the direction of 200). In addition, a modified Kapitza resistance model was developed to study the thermal transport in NC copper. The theoretical calculations based on the presented theoretical model were in good agreement with our experimental results, and it demonstrated that the thermal conductivity of NC materials show obvious size effect. It is also evident that the decrease in the thermal conductivity of NC material can be mainly attributed to the nano-size effect rather than the lattice strain effect.     

Structural and thermal properties of the opal-epoxy resin nanocomposite

Thermal conductivity of the opal-epoxy resin nanocomposite is measured in the range 4.2–250 K, and the material is studied by electron microscopy at 300 K. An analysis of the electron microscope images permits a conclusion on the character of opal void filling by the epoxy resin. It is shown that the thermal conductivity of the nanocomposite within the range 40–160 K can be fitted fairly well by the corresponding standard expressions for composites. For T<40 K and T>160 K, the experimental values of the nanocomposite thermal conductivity deviate strongly from the calculated figures.     

Transport phenomena in superionic Na<Subscript><Emphasis Type="Italic">х</Emphasis></Subscript>Cu<Subscript>2 − <Emphasis Type="Italic">х</Emphasis></Subscript>S (<Emphasis Type="Italic">х</Emphasis> = 0.05; 0.1; 0.15; 0.2) compounds

The electronic and ionic conductivity, the electronic and ionic Seebeck coefficients, and the thermal conductivity of Na _x Cu_2 ? x S (x = 0.05, 0.1, 0.15, 0.2) compounds were measured in the temperature range of 20–450 °С. The total cationic conductivity of Na_0.2Cu_1.8S is about 2 S/cm at 400 °С (the activation energy ≈ 0.21 eV). Over the studied compounds, the composition Na_0.2Cu_1.8S has the highest electronic conductivity (500–800 S/cm) in the temperature range from 20 to 300 °С, and the highest electronic Seebeck coefficient (about 0.2 mV/K) in the same temperature range is observed for Na_0.15Cu_1.85S composition; the electronic Seebeck coefficient increases abruptly above 300 °С for all compounds. The thermal conductivity of superionic Na_0.2Cu_1.8S is low, which causes high values of the dimensionless thermoelectric figure of merit ZT from 0.4 to 1 at temperatures from 150 to 340 °С.     

Thermal conductivity and Lorentz number of the “Golden” phase of the Sm1−x GdxS system with homogeneous variable valence of samarium

The thermal conductivity and electrical resistivity are measured in the temperature range 160–300 K for two compositions of the “golden” phase of the Sm_1?x Gd_xS system with x=0.14 and 0.3, in which a homogeneous variable valence of samarium ions is observed. It is found that, in this temperature range, the experimentally obtained Lorentz number L appearing in the electron component of thermal conductivity for these compositions exceeds the theoretical Sommerfeld value L ₀=2.45×10^?8 WΩ/K² typical of metals and highly degenerate semiconductors. It is also proved that the value of L increases with temperature in the interval 160–300 K starting from 160 K. A theoretical model capable of explaining the obtained experimental results is discussed.     

Novel Cu–Cr alloy matrix CNT composites with enhanced thermal conductivity

Carbon nanotubes (CNTs) are incorporated into the Cu–Cr matrix to fabricate bulk CNT/Cu–Cr composites by means of a powder metallurgy method, and their thermal conductivity behavior is investigated. It is found that the formation of Cr₃C₂ interfacial layer improves the interfacial bonding between CNTs and Cu–Cr matrix, producing a reduction of interfacial thermal resistance, and subsequently enhancing the thermal conductivity of the composites. The thermal conductivity of the composites increases by 12 % and 17 % with addition of 5 vol.% and 10 vol.% CNTs, respectively. The experimental results are also theoretically analyzed using an effective medium approximation (EMA) model, and it is found that the EMA model combined with a Debye model can provide a satisfactory agreement to the experimental data.     

Single-crystalline InI—Material for infrared optics

The Bridgman–Stockbarger method is used for growing InI single crystals. The crystals are characterized by a perfect cleavage along (0k0). The long-wave IR transmission boundary amounts to 51 µm. For the first time, the thermal capacity and thermal conductivity are measured in the intervals of 80–300 and 50–300 K, respectively. The crystals have a high thermal capacity and a low thermal conductivity (C = 52.7 J/(mol K) and k = 0.58 W/(m K) at 300 K).     

Electron Spin Resonance–Native Signal in Thermally Treated Dental Tissue

Although the dosimetric Electron Spin Resonance (ESR) signal of hard tissues, particularly enamel, has been extensively studied, little attention has been paid to the native signal. This signal is known to be affected by the health of the tissue, as well as by socio–economic factors. In dental applications several clinical procedures, including the use of laser irradiation, can heat the tissue locally with side effects that must be studied. The purpose of the present work is to study the ESR signals in enamel and dentin tissues after thermal treatment with temperatures in the range of 100°C–300°C. Non‐irradiated permanent bovine teeth were studied. ESR measurements were performed with a Varian E‐4 ESR spectrometer operating in the X band range. Progressively larger ESR signals were produced in dentin tissues previously heat treated at and above 100°C. No detectable signals were observed in similarly treated enamel. The signal shows partial decay at four and six months after thermal treatment. The experimental data for dentin show a correlation with the Arrhenius function with an activation energy of (41 ± 2)10³ J/mol. After six months, the ESR signal shows a higher activation energy (67 ± 3)10³ J/mol and the decay shows a activation energy of (38 ± 2)10³ J/mol. A possible assignment of the signal origin in dentin is difficult. The water lost during thermal treatment and reincorporated during the following six months correlates with the signal gain and subsequent decay. The water lost can produce point defects in the hydroxyapatite, or structural changes in the collagen structure. The results observed here are useful for understanding the thermal effects produced in dentin by infrared laser irradiation, and provides a cautionary warning that annealing conditions in ESR studies of biological tissues should be standardized.     

Elastic properties of nanocrystalline forsterite under high pressure and high temperature

A simple theoretical model is developed to study the pressure–volume–temperature relationship and applied for nanocrystalline forsterite in the temperature range 300–1573 K and pressure range 0–9.6 GPa. The results obtained with the present model are in quite close agreement to the experimental values. The model is therefore extended to study the variation of bulk modulus and the coefficient of volume thermal expansion under high pressure and high temperature. The present study also reveals that the quasi-harmonic approximation, i.e., the product of bulk modulus and the coefficient of volume thermal expansion as constant, is valid at least up to the temperature 1573 K and pressure 9.6 GPa in case of nanocrystalline forsterite.     

Thermal conductivity of high-porosity cellular-pore biocarbon prepared from sapele wood

This paper reports on measurements (in the temperature range T = 5–300 K) of the thermal conductivity κ(T) and electrical conductivity σ(T) of the high-porosity (～63 vol %) amorphous biocarbon preform with cellular pores, prepared by pyrolysis of sapele wood at the carbonization temperature 1000°C. The preform at 300 K was characterized using X-ray diffraction analysis. Nanocrystallites 11–30 Å in ize were shown to participate in the formation of the carbon network of sapele wood preforms. The dependences κ(T) and σ(T) were measured for the samples cut across and along empty cellular pore channels, which are aligned with the tree growth direction. Thermal conductivity measurements performed on the biocarbon sapele wood preform revealed a temperature dependence of the phonon thermal conductivity that is not typical of amorphous (and X-ray amorphous) materials. The electrical conductivity σ was found to increase with the temperature increasing from 5 to 300 K. The results obtained were analyzed.     

Loop thermosiphon thermal collector for waste heat recovery power generation

A loop thermosiphon thermal collector was developed for the waste heat recovery power generation with electric capacity of 500 W. The heat collector with heat transfer area of 0.159 m² (500 mm width and 300 mm depth) was connected to the condenser with a shrunken heat transfer area by a loop. The thermal performance of the apparatus was declined when increasing the water filling rate to 90% as the working fluid occupied the internal volume. In the range of water filling rate between 30% and 60%, the effective thermal conductivity was around100 times of the conductivity of copper.     

Prediction of thermal conductivity and viscosity of nanofluids by molecular dynamics simulation

Limitations of conventional heat transfer fluids in different industries because of their poor thermal conductivity made heat transfer improvement in working fluids was performing, as a new method of advanced heat transfer. Therefore, the dispersion solid particle idea in fluids, which has been started with mili- and micrometer particles, completed by using nanoparticles and today nanofluids have been found to provide a considerable heat transfer and viscosity enhancement in comparison to conventional fluids such as water, ethylene glycol, and engine oil. In this study, molecular dynamics simulation was used to predict thermal conductivity and viscosity of nanofluids. Water was used as a base fluid. The simple point charge-extended (SPC/E) model was used for simulation of water and Ewald sum method for electrostatic interactions. Lennard–Jones potential for Van der Waals interactions, KTS potential for water and SiO₂ and Spor and Heinzinger correlation for water and Pt were used. The results were compared with experimental data. For investigation of the effect of temperature, simulation was done for three temperatures of 20, 30, and 50?C. The results showed that the ratio of thermal conductivity of nanofluid to base fluid and viscosity will decrease as the temperature increases. The effect of the concentration of nanoparticle was studied for three different concentrations, namely, 0.45, 1.85, and 4%. The thermal conductivity of nanofluid increases with increasing the concentration. Moreover, the effect of two nanoparticle sizes (i.e., 5 and 7 nm) on the thermal conductivity of nanofluid was investigated. It was shown that an increase in the size causes a decrease in the thermal conductivity. Finally, by replacing the SiO₂nanoparticle with a Pt nanoparticle in the nanofluid, it was observed that the kind of nanoparticle had not a considerable effect on increasing the thermal conductivity of nanofluid.     

Enhancing the electrical conductivity and thermoelectric figure of merit of the p-type delafossite CuAlO2 by Ag2O addition

(CuAlO₂)_1-x(Ag₂O)_x specimens with 0 ≤ x ≤ 0.06 were prepared through the sintering of mixtures of CuO, Al₂O₃ and Ag₂O powders at 1373 K. Hall effect, Seebeck coefficient and electrical conductivity measurements were subsequently employed to assess the electrical transport properties. The electrical conductivity of the as-sintered samples was found to increase with Ag₂O addition as a result of increases in the carrier density. Over the temperature range of 323–623 K, the transport properties can be attributed to thermally activated transitions from the acceptor state to the valence band. In contrast, the variable range hopping theory is applicable over the temperature range of 623–873 K. Ag₂O addition evidently reduces the defect binding energy in the electronic structure of the CuAlO₂. The addition of this compound also obstructs the formation of both a spinel phase and CuO, such that the oxygen off-stoichiometry value and the carrier density are increased with increasing Ag₂O levels. The presence of Ag metal has the main effect on thermal conductivity below 400 K, while above 400 K increases in the phonon concentration affect the conductivity. The highest value obtained for the figure of merit was 0.0044 at 573 K, from a sample containing 0.2 at.% Ag₂O.     

Temperature dependence of the kinetic energy in the Zr<Subscript>40</Subscript>Be<Subscript>60</Subscript> amorphous alloy

The average kinetic energy 〈E(T)〉 of the atomic nucleus for each element of the amorphous alloy Zr₄₀Be₆₀ in the temperature range 10–300 K has been measured for the first time using VESUVIO spectrometer (ISIS). The experimental values of 〈E(T)〉 have been compared to the partial ZrBe spectra refined by a recursion method based on the data obtained with thermal neutron scattering. The satisfactory agreement has been reached with the calculations using partial spectra based on thermal neutron spectra obtained with recursion method. In addition, the experimental data have been compared to the Debye model. The measurements at different temperatures (10, 200, and 300 K) will provide an opportunity to evaluate the significance of anharmonicity in the dynamics of metallic glasses.     

Validation of the rotational vector Preisach model with measurements and simulations of vectorial minor loops

Carbon nanotube reinforced Cu–Ti alloy (CNT/Cu–Ti) composites are fabricated by a powder metallurgical method. The interfacial bonding of CNT/Cu–Ti composites is evidently improved, which is attributed to the formation of a thin layer of TiC at the interface. The thermal conductivity of the composites increases by 7.5 % and 15.1 % compared to that of Cu–Ti matrix at CNT loadings of 5 vol.% and 10 vol.%, respectively. The matrix-alloying is therefore an effective way to enhance the thermal conductivity of CNT/Cu composites.     

Study on Ultra-fast Cooling Behaviors of Water Spray Cooled Stainless Steel Plates

Spray cooling is an effective tool to dissipate high heat fluxes from hot surfaces. This article thoroughly investigates the effect of thickness of a hot stainless steel plate on the cooling time, cooling rate, heat flux, and heat transfer coefficient under constant mass flow rate maintained at 1 MPa using water as the coolant. Cylindrical samples of stainless steel with constant diameter (D = 25 mm) and thickness (δ = 7.5, 12, 16.5, and 21 mm) were used in the present study. Critical droplet diameter to achieve an ultra-fast cooling rate of 300°C/s was estimated by using an analytical model for samples of varying thicknesses. The analytical model (one side spray cooling) showed good agreement with experimental results with a relative error of 3.2% in the plate thickness range of 1–12 mm. An increasing trend in maximum heat flux was found with increasing thickness of the plate. Maximum heat flux as high as 1,800 kW/m² was achieved for a 21-mm-thick sample. Heat transfer coefficients in the range 0.092–96.24 kW/m²K, 0.111–98.9 kW/m²K, 0.074–63.4 kW/m²K, and 0.127–55.63 kW/m²K were reported for sample of varying thicknesses in the present study. Limited published work is available with reference to water spray cooling dynamics and thickness of stainless steel plate. Therefore, the present study focuses on the correlation between the thickness of the plate and spray dynamics of water spray cooling.     

Phonon scattering from the boundaries of small crystals embedded in a dielectric porous-glass matrix

The thermal conductivity of porous glass with randomly distributed connecting pores ～70 Å in size (glass porosity ～25%), as well as of a porous glass + NaCl composite, was measured in the temperature range 5–300 K. NaCl filled one fourth of the pores in the composite. The experimental results on the composite thermal conductivity can be accounted for only by assuming that phonons scatter from the boundaries of NaCl nanocrystals embedded in channels of the porous glass.     

Electrical conductivity of polycrystalline BiVO4 samples having the scheelite structure

Polycrystalline samples of the scheelite oxide BiVO₄ have been prepared with and without 1 m/o additions of CaO. Using impedance spectroscopy the electrical conductivity of these samples was measured in the temperature range 140–550°C and data for the low temperature regime (140–300°C) interpreted in terms of ionic conductivity due to oxygen ion vacancies. This interpretation suggested that the enthalpy of motion of anion vacancies in these materials is relatively low (∼ 0.33 eV).