Characteristics investigation on heat transfer growth of sonochemically synthesized ZnO-DW based nanofluids inside square heat exchanger

Journal of Thermal Analysis and Calorimetry - In recent decades, the growth of heat transfer using nanomaterials in the conventional base fluid has caught the attention of researchers...     

The effect of rapid rotation on a vertical bridgman furnace at large Rayleigh number

In quasi-steady operation, convection currents in a Bridgmandevice, used for producing a semi-conductor crystal, createinhomogeneities that may make the crystal unusable. It has oftenbeen suggested that additional forces due to rotation or magnetismmight be efficacious in reducing the segregation of the elementsof the alloy. It has been found that, over a wide range of rotationrates, there is no improvement in performance due to rotationabout the vertical axis. However, numerical results that havebeen obtained previously (Lee & Pearlstein, J. Crys. Growth240, 2002) indicate that, when effects of centrifugal buoyancyare introduced, a substantial reduction in segregation is achieved.In the work reported here, by contrast, in which we extend previouslarge-Rayleigh-number asymptotic analysis to include centrifugalbuoyancy, we find no improvement in radial segregation, butrather increasing segregation with increasing rotation rate.     

A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers

We report first-principles density-functional calculations for hydroquinone (HQ), indolequinone (IQ), and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of biomacromolecules with important biological functions (including photoprotection) and with the potential for certain bioengineering applications. We have used the difference of self-consistent fields method to study the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, Delta(HL). We show that Delta(HL) is similar in IQ and SQ, but approximately twice as large in HQ. This may have important implications for our understanding of the observed broadband optical absorption of the eumelanins. The possibility of using this difference in Delta(HL) to molecularly engineer the electronic properties of eumelanins is discussed. We calculate the infrared and Raman spectra of the three redox forms from first principles. Each of the molecules have significantly different infrared and Raman signatures, and so these spectra could be used in situ to nondestructively identify the monomeric content of macromolecules. It is hoped that this may be a helpful analytical tool in determining the structure of eumelanin macromolecules and hence in helping to determine the structure-property-function relationships that control the behavior of the eumelanins.     

Observation of compensation effects during the thermal dissolution of aluminum oxide layers on tungsten and molybdenum 〈111〉 and on tungsten {110} in the presence of electric fields

Aluminum oxide layer dissolution was studied between 700 and 1200 K in the substrate areas of W〈111〉, Mo〈111〉, and on W{110} by means of FEM. Varying the electric field strength, F, between +45 and $\text{+105}\text{MV}\text{cm}$, two types of dissolution could be observed: dissolution by surface diffusion (low F's) and dissolution by ion desorption (high F's). It is assumed that aluminum suboxides — preferentially AlO — are involved in the dissolution processes. The preexponential factors, A_F, of an Arrhenius-Frenkel type equation were measured as a function of F. The field dependence of A_F is determined by the dissolution mechanism: (a) dissolution by diffusion: $\text{log}\text{A}{}^0{}_{\mathrm{F}}\text{=}\text{log}\text{A}{}^0{}_0\text{?}\text{ΔμF}\text{2.3k}{}^1\text{T}$ (μ  molecular dipole moment, ¹T ≡ isokinetic for W〈111〉, log A⁰₀ = ? 6.0 and ${}^1\text{T = 940}\text{K}$; for Mo〈111〉, log A⁰₀ = ? 3.1 and ${}^1\text{T = 860}\text{K}$; and (b) dissolution by ion desorption: $\text{log}\text{A}{}^{\mathrm{+}}{}_{\mathrm{F}}\text{=}\text{log}\text{A}{}^{\mathrm{+}}{}_0\text{+}\text{n}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{e}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{F}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{2.3k}{}^1\text{T}$; for A⁺₀ = ? 22 and ${}^1\text{T = 1200}\text{K}$; for W〈111〉, log A⁺₀ = ? 21 and ${}^1\text{T = 1200}\text{K}$. Using earlier proposed safeguards, isokinetic relationships (compensation effects) could be established for each of the two dissolution processes. The coordinates of the isokinetic points have the following average values: $\text{log}{}^1\text{A}{}^0{}_0\text{= 2.5}$ and ${}^1\text{T = 920}\text{K}$ for diffusion; $\text{log}{}^1\text{A}{}^{\mathrm{+}}{}_0\text{= ? 1}$ and ${}^1\text{T = 1240}\text{K}$ for ion desorption. The entropy changes (at $\text{T =}{}^1\text{T}$, zero field strength, and unit pressure) for the phase changes: solid layer → diffusion layer and solid layer → ion gas, are of the order of $\text{30}\text{cal}\text{K}$ · mol and $\text{90}\text{cal}\text{K}$ · mol, respectively. The two dissolution mechanisms can be described by the following Arrhenius-Frenkel type equations:

$\text{τ}{}^0{}_{\mathrm{F}}\text{=}{}^1\text{A}{}^0{}_0\text{exp}\text{[}\text{? (E}{}^0{}_0\text{+ ΔμF)}\text{k}{}^1\text{T}\text{]}\text{exp}\text{[(}\text{E}{}^0{}_0\text{+ ΔμF)}\text{kT}\text{]}$

for diffusion and

$\text{τ}{}^{\mathrm{+}}{}_{\mathrm{F}}\text{=}{}^1\text{A}{}^{\mathrm{+}}{}_0\text{exp}\text{[}\text{? (E}{}^{\mathrm{+}}{}_0\text{? n}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{e}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{F}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{)}\text{k}{}^1\text{T}\text{]}\text{exp}\text{[(}\text{E}{}^{\mathrm{+}}{}_0\text{? n}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{e}{}^{\mathrm{<mtext>3</mtext><mtext>2</mtext>}}\text{F}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}\text{)}\text{kT}\text{]}$

for ion desorption.     

Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As20, As @ Ni12, and As @ Ni12 @ As20 clusters

Recently an inorganic fullerine-like [As@Ni(12)@As(20)](3-) onion with near-perfect icosahedral symmetry in the crystalline phase was reported [M. J. Moses, J. C. Fettinger, and B. W. Eichhorn, Science 300, 778 (2003)]. This paper presents a detailed computational study in the framework of density functional theory on various aspects of this molecule. The electronic structure of the As@Ni(12)@As(20) is investigated in its neutral as well as -3 charged state together with its subunits As(20) and As@Ni(12) by the all electron linear combination of Gaussian-type orbitals method. The bonding is studied by examining the integrated charge within atomic sphere, the electron localization function, changes in the electron density distribution, and from vibrational modes. We find that strong covalent As-As bonds seen in isolated As(20) become weaker in the As@Ni(12)@As(20) and strong covalent As-Ni bonds are formed. The structural stability of all four clusters is examined by analyzing the energetics and by calculating the vibrational frequencies. Further, the infrared and Raman spectra is predicted for both the neutral and charged As@Ni(12)@As(20) clusters. Finally, the energy barrier for removal of a single arsenic atom is calculated for the neutral As@Ni(12)@As(20) cluster.     

Adventitious isolation of a pseudorotaxane complex of a trans-bis(Hydroxymethylbenzo)-27-crown-9 pyridyl cryptand and a viologen

ABSTRACT

The adventitious isolation and crystal structure of a pseudorotaxane complex of a trans-substituted dibenzo-27-crown-9-based pyridyl cryptand (6) and N,N’-dimethyl-4,4?-bipyridinium bis(hexafluorophosphate) (5) are reported.     

The Runge–Kutta method for hybrid fuzzy differential equations

In this paper we study numerical methods for addressing hybrid fuzzy differential equations by an application of the Runge–Kutta method for fuzzy differential equations using the Seikkala derivative. We state a convergence result and give a numerical example to illustrate the theory.