Norikazu Ohtori's research while affiliated with Niigata University and other places
What is this page?
This page lists the scientific contributions of an author, who either does not have a ResearchGate profile, or has not yet added these contributions to their profile.
It was automatically created by ResearchGate to create a record of this author's body of work. We create such pages to advance our goal of creating and maintaining the most comprehensive scientific repository possible. In doing so, we process publicly available (personal) data relating to the author as a member of the scientific community.
If you're a ResearchGate member, you can follow this page to keep up with this author's work.
If you are this author, and you don't want us to display this page anymore, please let us know.
It was automatically created by ResearchGate to create a record of this author's body of work. We create such pages to advance our goal of creating and maintaining the most comprehensive scientific repository possible. In doing so, we process publicly available (personal) data relating to the author as a member of the scientific community.
If you're a ResearchGate member, you can follow this page to keep up with this author's work.
If you are this author, and you don't want us to display this page anymore, please let us know.
Publications (90)
A polarizable ion model was applied to the solid and molten alkaline-earth halide MX2, the parameters of which were determined by using first-principles calculations based on density functional theory, where M = Ca, Sr, Ba, and X = F, Cl, Br. The obtained parameters were used to evaluate the ionic conductivity, shear viscosity, and thermal conducti...
Molecular size and shape effects are evaluated based on the Stokes-Einstein (SE) relation from the viewpoint of molecular differences between the solute and solvent. To this end, dilute solutions of both an n-alkane in Ar and Ar in an n-alkane were simulated using the molecular dynamics method. The molecular-based SE relation derived for the Lennar...
Formulation of rotational diffusion coefficient and the Stokes-Einstein-Debye (SED) relation is presented for diatomic molecular liquids by molecular dynamics simulation with two-center Lennard-Jones (2CLJ) potentials. Shear viscosity ηsv and rotational diffusion coefficient Dr are expressed as a function of molecular mass and number density N/V, o...
The Stokes-Einstein (SE) relation is examined for hard-sphere (HS) and Weeks-Chandler-Andersen (WCA) fluids by the molecular dynamics method on temperatures and densities corresponding to the saturated vapor line of Lennard-Jones (LJ) liquids. While the self-diffusion coefficient, D, and shear viscosity, ηsv, increases and decreases, respectively,...
The present study evaluates the thermal design of a blanket system using Flinabe in order to facilitate further discussions on its applicability as a self-cooled liquid blanket system. Molecular dynamics simulations were performed to evaluate the Prandtl number of mixtures in five compositions (LiF–NaF–BeF2 = 31–31–38, 36–27–37, 42–22–36, 49–16–35,...
We have examined the conditions under which the breakdown of the Stokes-Einstein (SE) relation occurs in pure Lennard-Jones (LJ) fluids over a wide range of temperatures and packing fractions beyond the critical point. To this end, the temperature and packing-fraction dependence of the self-diffusion coefficient, D, and the shear viscosity, ηsv, we...
Na+ ions play important roles on the physical and chemical properties of aluminosilicate glasses. It is known that they strongly modify the network of tetahedral SiO4 and AlO4 units, but the microscopic details on how they alter the local structure remain to be fully established. Here we address this issue by performing classical molecular dynamics...
The Benford law states that the frequencies of decimal digits at the first place of numbers corresponding to various kinds of statistical or experimental data are not equal changing from 0.3 for 1 to 0.04 for 9. The corresponding frequencies’ distribution is described by the logarithmic function. As is shown in the present article, the Benford dist...
In order to mimic the Brownian particle in liquid, molecular dynamics calculations of dilute solutions of spherical fullerene molecules with various sizes in liquid Ar were performed. To establish the scaling equation for self-diffusion coefficient, D, of the fullerenes, the dependence of D was examined on the mass ratio of solute to solvent and on...
A simple and direct evaluation method for concentration fluctuation (CF), using molecular dynamics simulation, is presented and applied to Lennard–Jones liquid mixtures and an aqueous solution of 1-propanol. The method is intuitive and straightforward, and the results are consistent with those based on the Kirkwood–Buff integrals. It enables us to...
Explicit expressions of the self-diffusion coefficient, Di, and shear viscosity, ηsv, are presented for Lennard-Jones (LJ) binary mixtures in the liquid states along the saturated vapor line. The variables necessary for the expressions were derived from dimensional analysis of the properties: atomic mass,
number density, packing fraction, temperatu...
This study evaluates the physical properties of the molten salt Flinabe, using molecular dynamics simulations to discuss its applicability to a fusion blanket system. More specifically, the simulations calculate the density and viscosity of Flinabe to facilitate further discussion of the applicability from the viewpoint of the heat removal of the f...
TiO2 and SiO2 are materials with unique importance in materials science. They are often modelled using conventional force fields, but including polarization effects is compulsory for enhancing the accuracy of the simulations. Here we parameterize a force field for the two materials in the framework of the polarizable ion model. The parameterization...
A polarisable ion model is parameterised for the whole series of molten alkali halides by using first-principles calculations based on density functional theory. Viscosity, electrical conductivity and thermal conductivity are determined using molecular dynamics simulations via the Green-Kubo formulae and confronted to experimental results. The calc...
An explicit expression of the Stokes-Einstein (SE) relation in molecular scale has been determined for pure Lennard-Jones (LJ) liquids on the saturated vapor line using a molecular dynamics calculation with the Green-Kubo formula, as Dη_{sv}=kTξ^{-1}(N/V)^{1/3}, where D is the self-diffusion coefficient, η_{sv} the shear viscosity, k the Boltzmann...
Octahedral ionic species are known to exist in molten rare earth chlorides as well as molten alkali metal chlorides containing UO22+ ions. This phenomenon can be utilized in the pyrochemical reprocessing of nuclear spent fuels (MOX co-deposition) in which candidate molten salt solvent systems to stabilize UO22+ and/or PuO22+ ions were proposed for...
A definition suitable for the average ionic mass used for two kinds of expressions of the thermal conductivity for molten alkali halides has been explored from the viewpoint of the difference in anion and cation masses. One is the scaling equation, \({\lambda } \propto \)
\(m^{-1/2}\)
\((N/V)^{2/3}\), where \({m}\) is the average ionic mass between...
The origin of both weak temperature dependence and packing fraction dependence of T(1/4)η(3/2) in the thermal conductivity of the simple Lennard-Jones (LJ) liquid is explored. In order to discuss the relative contributions from attractive or repulsive part of the interaction potential separately, the thermal conductivity of a series of Weeks-Chandl...
The thermal conductivities of molten alkali fluorides (LiF, NaF, and KF) and their mixtures (LiF–NaF, LiF–KF, and NaF–KF binaries and LiF–NaF–KF ternary) are predicted using molecular dynamics simulation with the Green–Kubo method. A polarizable ion model is used to describe the interionic interactions. All the systems except LiF–KF and LiF–NaF–KF...
Dynamic structure factor of charge density was evaluated by MD simulation for molten LiI with artificially varied ionic masses. The dispersion curve was obtained from the peak frequency of collective excitation. The peak frequency at zero wavevector and the modulus of group velocity were estimated from the dispersion curves, as a function of ionic...
The thermal conductivity of rare gases in liquid and dense fluid states has been evaluated using molecular dynamics simulation with the Lennard-Jones (LJ) potentials and the Green-Kubo (GK) formula. All the calculated thermal conductivities are in very good agreement with experimental results for a wide range of temperature and density. Special att...
In recent years, molecular modeling has become an indispensable tool for studying the structure and dynamics of molten salts. In this chapter, we first provide a short description of the state-of-the-art models and methods used for modeling molten salts at the atomic scale. In particular, we discuss the importance of polarization effects for obtain...
Wave velocities and elastic moduli of B2O3 alkali oxide glasses have been obtained by a Brillouin scattering experiment. These concentration dependences increase with increasing alkali concentration. Temperature dependence of the phonon frequency for B2O3-K2O glasses showed an obvious change at their glass transition temperature.
Thermal conductivities of ionic compounds (NaCl, MgO,
Mg2SiO4) are calculated from equilibrium molecular dynamics simulations using the Green–Kubo
method. Transferable interaction potentials including many-body polarization effects are
employed. Various physical conditions (solid and liquid states, high temperatures, high
pressures) relevant to the...
The thermal conductivities of molten (Na–K)Cl systems have been evaluated using equilibrium molecular dynamics simulation within the framework of Fumi–Tosi potential models. An expression for the thermal conductivity of binary ionic mixtures was derived from the phenomenological equations between flux densities and their conjugate forces in the rel...
Ultrasonic wave velocities in small trabeculae of bovine femur were investigated using a micro-Brillouin scattering technique. Our micro-Brillouin scattering system enables the measurement of wave velocities in the GHz range over a minute area (diameter: approximately 10 mum). Using thin trabecular specimens with a thickness of about 150 mum, the d...
Ultrasonic wave velocities in a small trabecula of bovine femur were investigated using micro-Brillouin scattering technique. Our micro-Brillouin scattering system enables the measurement of wave velocities in the GHz range over a minute area (diameter: approximately 10 ¿m). Using thin trabecular samples with thickness of about 150 ¿m, the distribu...
Local structure of molten lanthanum trichloride - alkaü chloride ternary systems was analyzed in terms of Raman spectroscopy and pulsed neutron diffraction in order to accelerate the realization of pyrochemical reprocessing of nuclear spent fuels. In particular, not only vibrational modes of ionic species existing in molten LaCl3CsCl3-NaCl (A = Li,...
Expressions for the energy current of a system of charged, polarizable ions in periodic boundary conditions are developed in order to allow the thermal conductivity in such a system to be calculated by computer simulation using the Green-Kubo method. Dipole polarizable potentials for LiCl, NaCl, and KCl are obtained on a first-principles basis by "...
The thermal conductivities of a series of molten alkali halides have been evaluated by using molecular dynamics simulation within the framework of Fumi-Tosi potential models. Although the calculated results showed 0%-50% larger values than experimental results depending on system, they are in agreement with each other in showing both negative tempe...
To evaluate microscopic bone elasticity without contribution from macroscopic structures, a micro-Brillouin scattering technique was used. Our micro-Brillouin scattering system enables the measurement of wave velocities in the GHz range over a minute area (diameter: approximately 10 mum). We have applied this technique to thinly sliced bovine trabe...
Brillouin scattering is an efficient nondestructive and noncontact measurement method to obtain the wave properties of thin layers at hypersonic frequencies. The reflection induced ThetaA (RIThetaA) scattering geometry enables the simultaneous measurement of the phonons, which propagate in each direction of wave vectors of q(Theta A) (propagation i...
The short range structure of 0·05 Al2O3.xNa2O.(0·95−x)B2O3 glasses (0·10xx, the coordination number of oxygen atoms around the Al atom was approximately four. It was found that these Al atoms are present as network formers of AlO4 units in the glasses in the same manner as are BO4 units, and that they cause a decrease of the coordination number of...
Barium borate xBaO-(1−x)B2O3 and lithium borate xLi2O-(1−x)B2O3 glasses were investigated by x-ray absorption spectroscopy at the boron K-edge and barium LIII-edge. This is the first XAS work at the K edge of boron in lithium borate and barium borate glasses. A resonant peak at the B K-edge was observed at around 194·6 eV; its intensity and area de...
Barium aluminoborate glasses with 10–60 mol% BaO content and 1–40 mol% Al2O3 content have been investigated by x-ray absorption spectroscopy (XAS) at the BaLIII-edge, B K-edge and Al K-edge. With increasing BaO content, the Ba–O distance, R Ba-O, and the coordination number, NBa, change from a single coordination shell of 6 oxygen atoms at 2·74 Å t...
From the radial distribution analysis of X-ray diffraction, the nearest neighbor La–Cl distance and coordination number of Cl around La in molten LaCl3 were estimated to be about 0.28 nm and nearly equal to 6, respectively. On the other hand, according to the XAFS measurements, the coordination number of Cl around La was evaluated at about 7. As a...
The local structure of molten 2CsCl-NaCl has been investigated for the first time by XAFS measurements carried out on SPring-8 at the K-absorption edge of Cs. The nearest-neighbor Cs+-Cl- distances and coordination numbers were found to be 3.26Å and 5.44 for CsCl, and 3.22 Å and 5.85 for 2CsCl-NaCl, respectively. The parameters obtained for molten...
The procedure of in-situ X-ray diffraction (XRD) measurements has been developed for the observation of elctrodeposition process in molten NaCl2CsCl salt to investigate the mechanism of pyrochemical process of nuclear fuel reprocessing system. In this study, the scattered X-ray from electrodeposited nickel in carbon container filled with NaCl-2CsCl...
The structures of molten LaCl3 and molten CsCl-NaCl mixtures were studied by Raman spectroscopy. Ionic association in these melts was discussed according to the information of vibrational modes. Complex species of the octahedral type, LaCl63-, was formed in the melt and no association was observed in the molten CsCl-NaCl system.
We performed trial MD simulations for molten (Na-2Cs)Cl containing 10 wt% of UO22+ at 1100 K. In order to incorporate different function forms between alkali halides and UO2, the Tosi-Fumi potentials used for the former were converted to the function form of the latter. From the viewpoints of both the bulk structure and local structure around UO22+...
The local structures of molten LaCl3 and solid LaOCl at elevated temperatures were deduced from radial distribution analyses through La-L III absorption-edge XAFS technique. The nearest neighbor La-Cl distance and the coordination number of Cl around La in molten LaCl3 have so far been reported to be about 0.28 nm and nearly equal to 6 from the X-r...
Raman spectra have been obtained for α- and β-NaFeO2, Na3FeO3, Na8Fe2O7, Na5FeO4, and Na4FeO3 from room temperature up to 833 K in the powder state under an inert atmosphere. The comparison of the spectra showed good applicability of Raman spectroscopy to the identification of these sodium iron double oxides. We have therefore investigated the corr...
Raman spectra have been obtained for peroxide ion in Na2\O2 up to 950 K Drastic changes were observed in the spectra around 780 K, which could be attributed to the phase transition between the beta and alpha forms. The spectra of peroxide ions in molten NaOH were also obtained at 610 K, just above the eutectic temperature, and the peak could be obs...
According to the radial distribution analysis of PbCl2 melt through pulsed neutron diffraction (PND), the Cl-coordination numbers around Pb were found to be about 4, corresponding to the peak at r=2.84Å in the correlation function G(r), and to be about 2 at r=3.40Å, respectively. These two peaks were thought to form the first coordination shell. On...
Although the melt structure of glass-forming ZnCl2 has so far been well studied, there exists quite little information on the structural change due to anion-substitution. In the present work, the short-range structure of ZnCl2–ZnBr2 mixture melts was analyzed systematically by time-of-flight pulsed neutron diffraction techniques, Raman spectroscopy...
Molecular dynamics (MD) simulations and X-ray scattering experiments have been carried out on liquid 1-propanol. The radial distribution functions obtained from these two methods were in good agreement with each other. On the basis of the hydrogen-bond number and the angular correlation functions of the four sequentially hydrogen-bonded O atoms der...
Reflection-induced \ThetaA Brillouin scattering (RI\ThetaA) is introduced to investigate the opto-acoustic anisotropy of uniaxially stretched polyvinylidene fluoride (PVDF) films (0.04 mm in thickness). Although the films are not perfectly transparent, their elastic and optical anisotropy could be investigated nondestructively. The optical anisotro...
A new optical geometry for Brillouin scattering measurement of thin films is proposed. Making use of the two incident laser beams focused on the sample, simultaneous measurements of 90A scattering and back scattering were performed. The strong scattering peaks in the spectra enabled simultaneous measurements of hypersonic wave velocity and refracti...
A Brillouin scattering technique has been applied to investigate the ultra-drawing process of polypropylene films. The gradual elastic changes during the drawing process showed the appearance of anisotropy and birefringence of the sample. Devising the optical geometry of Brillouin scattering measurement, continuous changes of the birefringence duri...
Pulsed neutron diffraction experiments were performed on SrO.xB(2)O(3) (x=2, 3 and 4) and Na2O.xB(2)O(3) (x=7/3, 4 and 9) glasses. With the help of molecular dynamics (MD) simulation using simple isotropic pair potentials, the cation dependence of the short range structure is discussed in order to investigate the role of metal oxides. Previous resu...
Pulsed neutron diffraction experiments were performed on SrO.xB2O3 (x=2, 3 and 4) and Na2O.xB2O3 (x=7/3, 4 and 9) glasses. With the help of molecular dynamics (MD) simulation using simple isotropic pair potentials, the cation dependence of the short range structure is discussed in order to investigate the role of metal oxides. Previous results for...
The surface wave velocity of the SiC layer on the Si substrate was investigated by the Brillouin scattering method. The quasi Rayleigh wave on the SiC layer was clearly observed, showing velocity dependence on the crystalline structure.
The effects of tensile stress on the hypersonic wave velocities in polymer films were analyzed using Brillouin scattering method. The longitudinal wave velocities in the directions of the stress or perpendicular to the stress during the tensile test were measured. The initial velocity profile of the polymer films during the tensile test was found t...
The structures of K2O–B2O3 glasses and melts have been studied by high-temperature Raman spectroscopy. With an increase in the K2O content and with increasing temperature, the boroxol rings, which only consist of BØ3 triangular units, were converted into pentaborate groups which consist of BØ4 tetrahedral (Ø=bridging oxygen atom) and BØ3 units in t...
The structure of vitreous MO·nB2O3 (M=Ca and Ba; n=2, 3 and 4) has been studied by pulsed neutron diffraction measurement with the help of molecular dynamics (MD) simulation. The first and second peaks assigned to the nearest-neighbor B–O and O–O correlations, respectively, in the obtained total pair distribution functions shifted little with incre...
We have performed molecular dynamics (MD) simulations for vitreous P2O5 using isotropic pair potentials composed only of coulombic and repulsive interactions. The P-O pair distribution function obtained had the two distinguishable peaks expected from the results of neutron diffraction experiments, in the nearest-neighbor P-O correlation. The neutro...
The effect of tensile stress on the hypersonic wave velocities of polymer films was investigated using a Brillouin scattering method. From the real-time measurements during the tensile test, an interesting behavior of the longitudinal wave velocity has been observed. By comparing the velocity profile with the stress-strain curve, velocity changes i...
We have studied the structure of (xK2O.yAl2O3).2B2O3 (x=0·75, 0·5, 0·45, x+y=1) and (xCaO.yAl2O3).2B2O3 (x=0·75, 0·5, 0·375, x+y=1) glasses by soft x-ray XAFS measurements. There are 6 oxygen atoms around K and Ca in (CaOAl2O3).2B2O3 glasses and K2O.2B2O3 glass and 4·24·7 around K in (K2OAl2O3).2B2O3 glasses. The mean KO and CaO distances are...
We have studied the structure of (xK(2)O(.)yAl(2)O(3))(.)2B(2)O(3) (x+0.75, 0.5, 0.45, x+y=1) and (xCaO(.)yAl(2)O(3))(.)2B(2)O(3) (x=0.75, 0.5, 0.375, x+y=1) glasses by soft x-ray XAFS measurements. There are 6 oxygen atoms around K and Ca in (CaO-Al2O3)(.)2B(2)O(3) glasses and K(2)O(.)2B(2)O(3) glass and 4.2-4.7 aroudn K in (K2O-Al2O3)(.)2B(2)O(3)...
The short-range structure of K2O–9TeO2 and K2O–4TeO2 in amorphous states such as glass and melt has been investigated by X-ray diffraction (XRD) and semi-empirical molecular orbital calculation (AM1-MOPAC method). The structure of amorphous alkali tellurites consisted of the TeO4 trigonal bipyramids (tbp) and the TeO3 trigonal pyramids (tp). Confir...
A curing process of epoxy adhesive layers has been investigated by an ultrasonic pulse spectroscopy and a Brillouin scattering technique. Observed longitudinal elastic wave velocities in the curing layer depended on the velocity in the prepolymer used. From this result, we suggest a simple nondestructive method for the estimation of sample Tg (glas...
Molecular dynamics (MD) simulations have been performed for alkaline earth borate glasses using purely ionic potential functions. We present some results concerning the pair correlation functions, g(r), the running coordination numbers, n(r), the distance distribution functions for B with its third or fourth nearest neighbour O ions, p(r BO) and th...
The structure of pressure compacted vitreous B2O3 has been studied by neutron diffraction using the LAD spectrometer at the ISIS spallation pulsed neutron source to provide the necessary high real space resolution to investigate small changes in interatomic distances and coordination numbers. The data are in excellent agreement with previous x‐ray...
Cerium zirconium oxides with the composition CeZrO4 were prepared by oxidizing in O2 at 873 K precursors with the composition CeZrO3.5+δ (δ<0.3). The precursors were prepared by reducing the t′-(Ce0.5Zr0.5)O2 phase at 873≤Tred.≤1573 K. The CeZrO4 compounds together with the precursors were characterized by powder X-ray diffraction and IR and Raman...
We have evaluated the thermal conductivity in SiO2 glass at elevated temperature by Molecular Dynamics (MD) calculation and the Green-Kubo formula in an equilibrium state using the purely ionic pair interaction potential functions. The estimated uncertainty for the thermal conductivity was ±25% at 981 K and ±8% at 1978 K. Our results were in agreem...
The structural change of K2O–TeO2 glasses (xK2O:TeO4, x:5, 10, 15, 20, 25 and 30 mol%) from room temperature to a temperature higher than the melting point (Tm) was studied by the use of Raman spectroscopy, XRD (X-ray diffraction), X-ray RDF (radial distribution function) and XAFS (X-ray absorption fine structure) spectroscopy. The Raman results in...
We have investigated the calculation conditions necessary for precise and efficient evaluation of the thermal conductivity of a molten salt based upon the equilibrium Green-Kubo formula by molecular dynamics simulation. The suitable parameters are also presented for the Ewald sums in the calculations of the interionic force and the energy current....
Wave properties (wave velocity and attenuation) in epoxyadhesive layers during cure were investigated. Longitudinal and shearwave properties in the GHz region were measured by the Brillouinscattering technique using 90°A-scattering geometry. The longitudinaland shear wave properties showed similar changes during cure. Comparedwith the ultrasonic wa...
Brillouin and Raman scattering measurements have been applied for the investigation of GeO2 glasses densified under high pressures up to 9 GPa at 673 K. The density of obtained glasses increases with an increase of applied pressure. It increases significantly around 3 GPa, however, shows a peak at 6 GPa. A significant increase is also observed in h...
The structure at room temperature and structural change from room temperature to the temperature above melting point (Tm) of K2O-TeO2 glasses were studied by the use of XAFS spectroscopy, high-temperature Raman spectroscopy, high-temperature XRD and X-ray RDF (Radial Distribution Function). XAFS spectroscopy has indicated that K2O-TeO2 glasses cons...
The local structure obtained from calcium K-edge XAFS experiments in CaO-B2O3 glasses is described. The average coordination number of oxygen around Ca2+ ions and the mean distance for Ca-O are found to be approximately 6 and 2.40~2.41Å, respectively. The Ca2+ ions have a disordered octahedral geometry and a strong preference to reside in vicinity...
A nickel metal cell has been used in the neutron diffraction measurements of highly corrosive molten NaOD. The scattering intensities originating from the nickel metal cell could be satisfactorily subtracted from those from the cell and the melt. With respect to the intraionic O-D correlation, the result obtained from real space is consistent with...
The glass transition process of a common epoxy oligomer (diglycidyl ether of bisphenol A) has been characterized by Brillouin scattering (GHz range) and ultrasonic pulse spectroscopy (MHz range). As the temperature decreases, longitudinal wave velocity rapidly increased. It showed a large frequency dispersion at temperatures higher than the thermod...
Brillouin scattering measurement has been carried out in B2O3 Li2O LiCl glass. The observed Brillouin frequency shift increases with the addition of a modifier element (both Li2O and LiCl). However, if the ratio of B2O3 to the modifier is a constant, Brillouin frequency shift decreases with increasing LiCl concentration. In order to obtain addition...
Ultrafine BaTiO3 prepared by a decomposition of an organometallic crystal with unity of Ba/Ti ratio (sol-crystal method) has
been characterized. While the as-prepared product resulting from the decomposition of the organometallic crystal at room temperature
was BaTiO3 with pseudo-cubic structure, the well-crystallized tetragonal polymorph was obtai...
The temperature dependence of elastic properties in a common epoxy prepolymer was investigated using Brillouin scattering and ultrasonic pulse spectroscopy. In the GHz region, the Brillouin shift frequency curve showed a sharp kink at about 250 K, which was in good accordance with Tg observed by DSC. The D90R function calculated from the Brillouin...
The isothermal polymerization process of a common epoxy system (prepolymer: diglycidyl ether of bisphenol A, curing agent: diamine) has been characterized in the MHz range by ultrasonic pulse spectroscopy. The longitudinal wave velocity increased during polymerization. The profile of longitudinal wave velocity and attenuation depended on the curing...
The structures of glassy 7LiX–KX–CsX–BaX2 (X=Cl, Br, and I) have been investigated by means of pulsed neutron diffraction experiment. The obtained total radial distribution functions were discussed with the help of the molecular dynamics simulation based on the Tosi–Fumi potential. The Li–X (X=Cl, Br, and I) distances in the three glasses are 2.37,...
Polarized and depolarized Raman scattering measurements have been performed for the stretching vibrational mode of OH− ion in molten MOH (M= Li, Na, K, Rb, and Cs). Vibrational and rotational autocorrelation functions, Cv(t) and Cr(t), have been evaluated from Fourier transformation of the spectra. The relaxation rate of Cv(t) becomes more rapid an...
The structure of molten MOD (M=7Li, Na and K) at 773 K has been investigated by neutron diffraction measurement using a nickel metal cell. The intraionic O-D bond lengths were 97, 98 and 98 pm and the most probable interionic M-O distances were 194, 242 and 279 pm for 7LiOD, NaOD and KOD, respectively. The difference in the intraionic O-D distance...
Dynamics of ions in molten LiOH has been investigated by molecular dynamics simulation analyzing the trajectories of the particles. Rotational autocorrelation function of the OH− ion shows rapid and large oscillatory decay at small t as well as rather slow and exponential decay at large t. The function agrees well with that obtained by polarized an...
Molecular dynamics calculation for molten LiOH has been executed using a set of effective pair potentials obtained by a small modification of abinitio ones. Some experimental data on static and dynamic properties of the melt were successfully reproduced by the calculation. Anisotropic coordination structures of Li+ and OH− ions around an OH− ion ha...
Kinetics of crystal growth of transition-metal fluorides, MF2(M=ZnII and PbII) has been studied by the use of both constant composition and conventional methods. The effective orders in an empirical reaction-rate function of supersaturation were 1.71 (2.0) for ZnF2·4H2O and 0.88 (1.2) for PbF2 (The values in the parentheses are from the conventiona...
Raman scattering spectra have been measured for molten LiOH at 773 K. The highly corrosive melt was held as a drop under a silver wire ring. While the Rayleigh wing spread over more than 1000 cm−1, only one distinct peak for the OH− stretching mode appeared at 3607 cm−1, the band shape being asymmetric owing to inhomogeneous broadening. The vibrati...
Polarized and depolarized Raman scattering spectra for the totally symmetric stretching v1(A'1) mode of the NO-3 ion in the molten binary systems (Li-K)NO3 and (Na-K)NO3 have been measured. The spectra were Fourier-transformed to obtain the vibrational and rotational autocorrelation functions Gv(t) and GR(t), respectively. Plots of the vibrational...
Citations
... According to the Stokes-Einstein equation [32], the self-diffusion coefficient of a particle is inversely proportional to its radius, which is defined as follows: ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/1055179684188167-1628585849867_Q64/Yoshiki-Ishii.jpg)
... This relation has been subjected to modification during the years in order to obtain an equation able to take into account other characteristics of the system (the shape of the particle for example) (Zwanzig & Harrison, 1985;Kooijman, 2002;Achuthan et al., 2011;Ohtori et al., 2020). However the Stokes Einstein relation is the one able to cover a wide range of conditions and allow to obtain a modelled diffusion coefficient that is not far from the experimental one (Miller, 1924;Gaskell, 1984;Mason, 2000;Harris, 2010;Thakurathi et al., 2018 (Mehrer, 1990). ...
... 31 Numerous confirmations of the applicability of the SE relation without the hydrodynamic diameter to dense simple fluids have been reported, including charged particles in the plasma-related context, 31-34 soft (inverse power) repulsive particle fluids, 35 the LJ fluid, 26,31,36,37 and the HS fluid. 31,38,39 Several important nonspherical molecular liquids have been examined using numerical simulations in Ref. 40, and the applicability of the SE relation (3) has also been confirmed. This indicates that the applicability regime is apparently wider than simple atomic systems with spherically symmetric interactions. ...
... Fig. 2. (a) XRD patterns and (b) FTIR spectra of calcined 12K/NaY-U and 12K/NaY compared with NaY. the potassium species in both samples had similar oxidation state. The spectra were similar to that of KNa 3 (AlSiO 4 ) 4 (nepheline) and K 2 OÁSiO 2 glasses [22] suggesting that potassium cation interacted with the framework oxygen. However, peak intensity from 12K/NaY-U was higher than that from 12K/NaY indicating a better dispersion of potassium species. ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/458938140368897-1486430787497_Q64/Katsumi-Handa.jpg)
... 31 Numerous confirmations of the applicability of the SE relation without the hydrodynamic diameter to dense simple fluids have been reported, including charged particles in the plasma-related context, 31-34 soft (inverse power) repulsive particle fluids, 35 the LJ fluid, 26,31,36,37 and the HS fluid. 31,38,39 Several important nonspherical molecular liquids have been examined using numerical simulations in Ref. 40, and the applicability of the SE relation (3) has also been confirmed. This indicates that the applicability regime is apparently wider than simple atomic systems with spherically symmetric interactions. ...
... 30,31 For simple fluids, the general tendency is that it increases from α SE ≃ 0.14 for plasmarelated systems with soft (Coulomb-like) interparticle interaction to α SE ≃ 0.17 for extremely steep hard-sphere interactions. 31 Numerous confirmations of the applicability of the SE relation without the hydrodynamic diameter to dense simple fluids have been reported, including charged particles in the plasma-related context, 31-34 soft (inverse power) repulsive particle fluids, 35 the LJ fluid, 26,31,36,37 and the HS fluid. 31,38,39 Several important nonspherical molecular liquids have been examined using numerical simulations in Ref. 40, and the applicability of the SE relation (3) has also been confirmed. ...
... Lambrecht) . some of these results will be compared to our calculations [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] . Indeed, assessment of potassium and sodium alkali chloride were the most investigated ones [ 19 , 21 , 23 , 24 ], but magnesium chloride [22] and the ternary MgNaK chloride [ 22 , 25 , 26 ] attract more attention as they became salts of interest, offering the support of experimental studies to the design of accurate phase diagrams. ...
... 50 provided parameters for KCl-MgCl 2 and NaCl-KCl-MgCl 2 . Consistent with our prior research, 51 we utilized the two distinct force field models, FF1 and FF2, developed by Machado et al. 33 and Ishii et al., 52 respectively, for studying molten alumina. ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/273682157273090-1442262319610_Q64/Mathieu-Salanne.jpg)
![[object Object]](https://i1.rgstatic.net/ii/profile.image/11431281079236562-1660607134889_Q64/Thibault-Charpentier.jpg)
... Hill [12] demonstrated "random samples from random distributions", i.e. a data set collected from arbitrary samples provided from a variety of different distributions is the distribution of Newcomb-Benford [15]. Pietronero et al. [16] and Whyman et al. [17] also demonstrate NBL scale invariance and that it is the most usual among other natural data sets whose distributions are scaleinvariant as well. Moreover, they propose NBL generalization in terms of power laws to a series of numbers generated from more complex systems. ...
![[object Object]](https://i1.rgstatic.net/ii/profile.image/378768683225088-1467316899458_Q64/Gene-Whyman.jpg)
![[object Object]](https://i1.rgstatic.net/ii/profile.image/273515468333086-1442222578015_Q64/Edward-Bormashenko.jpg)
... Eq. (5) was tested not only for the LJ liquids but also for pure liquids with various molecular shapes such as linear (N 2 ; CO 2 , etc.), chain (n-alkanes), and disc (C 6 H 6 and C 10 H 8 ) [6]. Eq. (6) was tested for dilute solutions of the spherical fullerenes, C 60 ; C 180 ; C 240 , and C 540 , in liquid Ar which mimics the conditions applicable to the original SE relation, i.e., dilute solutions of large spherical diffusing particles [7]. In that study, it was confirmed that the mass ratio term vanishes when the mass of the diffusing particle becomes large, which is theoretically justified [8]. ...
