Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model

Ab initio theory at the HF/6-311G(d,p) level has been used to compute the hydrogen bonding thermodynamics in bulk liquid ethanol. Inter-cluster hydrogen bonding is assumed to mimic the H-bonding in bulk ethanol. Rotation of the clusters has been neglected, but translational and vibrational motions are taken into account for calculating bulk thermodynamic parameters. Results are well in agreement with an earlier report [J. Chem. Phys. 116, 4212 (2002)]. For a more accurate dipole moment of monomer, MP2/6-311++G(d,p) calculation was done. Use of the computed thermodynamic data in a statistical model yields the Kirkwood-Frohlich correlation factor and the dielectric constant of ethanol (21.0) close to the experimental value, 24.3 at 298 K.     

Effect of Discharge Plasma Potential on Diffusion Plasma Parameters Controlled by a Mesh Grid in a Double Plasma Device

The plasma region under investigation is separated from the discharge region by a mesh grid. Plasma potential and electron number densities and electron temperatures under bi‐Maxwellian approximation for electron distribution function of the multi‐dipole argon plasma are measured. The cold electrons in the diffusion region are produced by local ionization. The hot electrons are the ionizing electrons behaving as Maxwellian. The electron trapping process in the discharge region is produced by potential well due to positive plasma potential with respect to the anode and by a repulsive grid. The dependence of ratios of the density of the hot to the cold electrons N_E (=N_eh/N_ec) and hot to cold electron temperature T(=T_eh/T_ec) in the diffusion region on the depth of the potential well has been investigated. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Buckled nano rod – a two state system: quantum effects on its dynamics

We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from the harmonic to the double well regime. The two minima in potential energy curve describe two possible buckled states. Using transition state theory (TST) we have calculated the rate of conversion from one state to other. If the strain ? = 4? _c the simple TST rate diverges. We suggest a method to correct this divergence for quantum calculations. We also find that zero point energy contributions can be quite large so that single mode calculations can lead to large errors in the rate.     

Assessment of dynamic closure for premixed combustion large eddy simulation

Turbulent piloted Bunsen flames of stoichiometric methane–air mixtures are computed using the large eddy simulation (LES) paradigm involving an algebraic closure for the filtered reaction rate. This closure involves the filtered scalar dissipation rate of a reaction progress variable. The model for this dissipation rate involves a parameter β_c representing the flame front curvature effects induced by turbulence, chemical reactions, molecular dissipation, and their interactions at the sub-grid level, suggesting that this parameter may vary with filter width or be a scale-dependent. Thus, it would be ideal to evaluate this parameter dynamically by LES. A procedure for this evaluation is discussed and assessed using direct numerical simulation (DNS) data and LES calculations. The probability density functions of β_c obtained from the DNS and LES calculations are very similar when the turbulent Reynolds number is sufficiently large and when the filter width normalised by the laminar flame thermal thickness is larger than unity. Results obtained using a constant (static) value for this parameter are also used for comparative evaluation. Detailed discussion presented in this paper suggests that the dynamic procedure works well and physical insights and reasonings are provided to explain the observed behaviour.     

Reflection and refraction of P-, SV- and thermal wave,at an initially stressed solid–liquid interface in generalized thermoelasticity

We have investigated the problem of reflection and refraction of thermoelastic wave at a solid–liquid interface in presence of initial stress. Using the theory of generalized thermoelasticity the problem has been solved in the context of various linear theories of thermoelasticity namely Lord–Shulmon, Green–Lindsay and coupled thermoelasticity. The appropriate expressions to find the amplitude ratios for all the three cases of P-wave incidence, SV-wave incidence and thermal wave incidence have been developed. However the ratios of amplitudes of reflected and refracted waves to that of incident wave are computed numerically for earth’s crust-water interface, for incident P-wave only, considering the initial stress to be tensile as well as compressional both. The results obtained are discussed and compared in the three models of thermoelasticity. The variations of the amplitude ratios with initial stress in G–L model have also been shown.     

Complex-scaling treatment for high-lying doubly excited resonances for screened Coulomb helium atom

This work presents an investigation on the doubly excited ¹S ^e autoionizing states of screened helium atom lying below the n = 4 threshold of the He⁺ ion. The potential generated in this system is represented by a Yukawa type potential. We have employed complex-coordinate rotation method, as it is a powerful scheme to study high lying resonances. Hylleraas type wave function is used to consider the correlation effect between all the charged particles. Our resonance parameters for the resonances lying below the He⁺ (n = 2) threshold agree well with those of the existing calculations by using the stabilization method. Resonances associated with higher thresholds are new calculations. All the present results are well converged with basis length N = 444.     

Spontaneous Resolution by Crystallization of an Octanuclear Iron(III) Complex Using Only Racemic Reagents

The P and M enantiomers of the octanuclear [Fe₈(μ₄‐O)₄(μ‐4‐Cl‐pz)₁₂Cl₄] complex, having T symmetry, were resolved by temporary substitution of chloride ligands by racemic 4‐^sBu‐phenolates and subsequent crystallization, where the (S)‐ and (R)‐phenolates coordinate selectively to the M and P complexes, respectively. The complexes were characterized by circular dichroism analysis and X‐ray structure determination. This work constitutes a rare example of enantiomeric recognition resulting in spontaneous resolution upon crystallization.     

Electrokinetics with blood

Microfluidics based lab‐on‐a‐chip technology holds tremendous promises towards point‐of‐care diagnosis of diseases as well as for developing engineered devices aimed towards replicating the intrinsic functionalities of human bodies as mediated by blood vessel mimicking circulatory networks. While the analysis of transport of blood including its unique cellular constituents has remained to be the focus of many reported studies, a progressive interest on understanding the interplay between electric field and blood flow dynamics has paved a new way towards further developments from scientific engineering as well as clinical viewpoint. Here, we briefly outline the interconnection between electrokinetics and blood flow through micro‐capillaries, in an effort to address several challenging propositions in a wide variety of applications encompassing biophysical transport to medical diagnostics. We first present the fundamentals of interaction of electric field with cellular components. In conjunction with the unique rheological features of blood, we show that this interaction may turn out to be compelling for the use of electric fields for transporting blood samples through microfluidic conduits. We discuss the perspectives of both direct current and alternating current electrokinetics in the context of blood flow. In addition, we provide a brief outline of the concerned theoretical developments. We also bring out the relevant biophysical perspectives and focus on applications such as blood plasma separation and separation of circulatory tumor cells. Finally, we attempt to provide a futuristic outlook and envisage the potential of combining electrokinetics with blood microcirculation towards developing futuristic biomimetic microdevices that can replicate a novel control mechanism over micro‐circulatory transport in the entire connective network of human bodies. This may effectively pave the way towards the realization of a next‐generation medical simulation device, significantly advanced from what is available under the ambit of the state of art technology in the field.     

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

In this study, several simple aspects associated with the periodic table (PT) of the elements are commented. First, the connection of the PT with the structure of a seven-dimensional Boolean hypercube leads afterward to discuss the nature of those PT elements bearing prime atomic numbers. Second, the use of quantum similarity (QS) to obtain an alternative insight on the PT element relations will be also developed. The foundation of the second part starts admitting that any element of the PT can be attached to a schematic electronic density function, constructed with a single Gaussian function: a Gaussian atomic density function, allowing to consider the PT elements as a set of quantum objects, and permits a straightforward construction of a QS matrix. Such QS scheme can be applied to the whole PT or to any subset of it. Manipulation of the QS matrices attached to any quantum object set allows the evaluation of statistical-like values, acting as coordinates to numerically or graphically represent the chosen PT atomic element sets. © 2019 Wiley Periodicals, Inc.