On simulations investigating droplet diameter–charge distributions in electrostatically atomized dielectric liquid sprays

A general procedure has been developed for the simulation of charged liquid and electrostatically atomized sprays. The procedure follows a Lagrangian approach for simulation of spray droplets and a Eulerian approach for gas‐phase variables, including the electric field generated by the charge presence on droplets. Validation of the procedure was examined through simulations of previously published charged spray experiments. Results showed that for the specification of initial droplet charge, modelling the droplet charge–diameter relationship through a scaling law is as reliable a method as using a directly obtained charge–diameter relationship from experimental measurements. The normalized root‐mean‐square errors for sprays using the two methods were shown to be within 12% of one another, for the prediction of spatially averaged profiles of mean droplet diameters, mean axial velocities and mean radial droplet velocities. Results showed that the general spatial characteristics and dynamics of a charged liquid spray can successfully be reproduced, including the axial and radial dispersal pattern of droplets and the distribution of mean droplet diameters throughout the spray plume. For all sprays with droplet charges defined through a scaling law relationship, the normalized root‐mean‐square errors range from 9.0% to 31.6% for mean droplet diameters, 10.4% to 67.9% for mean axial droplet velocities and 16.8% to 38.6% for mean radial droplet velocities. Lastly, we present a brief set of general recommendations for simulating electrostatically atomized dielectric liquid sprays.Copyright © 2013 John Wiley & Sons, Ltd.     

STABILITY ANALYSIS OF A CAPACITIVE FGM MICRO-BEAM USING MODIFIED COUPLE STRESS THEORY

Based on the Modified Couple Stress Theory,a functionally graded micro-beam under electrostatic forces is studied.The FGM micro-beam is made of two materials and material properties vary continuously along the beam thickness according to a power-law.Dynamic and static pull-in voltages are obtained and it is shown that the static and dynamic pull-in voltages for some materials cannot be obtained using classic theories and components of couple stress must be taken into account.In addition,it is shown that the values of pull-in voltages depend on the variation through the thickness of the volume fractions of the two constituents.     

Detailed comparison of the pnicogen bond with chalcogen,halogen, and hydrogen bonds

The characteristics of the pnicogen bond are explored using a variety of quantum chemical techniques. In particular, this interaction is compared with its halogen and chalcogen bond cousins, as well as with the more common H‐bond. In general, these bonds are all of comparable strength. More specifically, they are strengthened by the presence of an electronegative substituent on the electron‐acceptor atom, and each gains strength as one moves down the appropriate column of the periodic table, for example, from N to P to As. These noncovalent bonds owe their stability to a mixture in nearly equal parts of electrostatic attraction and charge transfer, along with a smaller dispersion component. The charge transfer arises from the overlap between the lone pair of the electron donor and a σ* antibond of the acceptor. The angular characteristics of the equilibrium geometry result primarily from a compromise between electrostatic and induction forces. Angular distortions of the H‐bond are typically less energetically demanding than comparable bends of the other noncovalent bonds. © 2012 Wiley Periodicals, Inc.     

方差可能无穷的“中度偏离”单位根过程的复合分位数估计

考虑一类"中度偏离"单位根过程,y_t=q_ny_t-1+u_t,其中qn=1+c/(k_n),k_n=o(n),c为一非零常数,{u_t}为随机扰动项序列.在允许扰动项方差无穷的条件下,构造q_n的复合分位数估计,并得到了该估计的渐近分布.最后通过数值模拟,在扰动项服从t(2)分布下,说明了该估计的稳健和有效性.     

POLYCATION EFFECTS ON ELECTRONIC SPECTRA OF CONJUGATED POLYMERS IN PROGRAMMED ELECTROSTATIC ASSEMBLIES

A polysaccaride, chitosan, has been used to study polycation effects on electronic spectra of conjugated polymers in programmed electrostatic assemblies. Conjugated polyelectrolytes, poly[2-(3-thienyl)-ethanolhydroxycarbonylmethylurethane] (HPURET) and polydiacetylene from 5,7-dodecadiyn-1,12-bis-(hydroxycarbonylmethylurethane) (HP4BCMU), were assembled from aqueous solution alternately with the polycation, poly (diallydimethylammonium) chloride [PDADMAC], and with the polysaccharide cation, chitosan. Switching polycations did not significantly change the visible absorption spectra for HP4BCMU multilayers. The optical properties of the regiorandom polythiophene, HPURET, depend distinctly on the polycation and the pH of the solution, showing significant differences on visible absorption maxima of the assemblies ranging from 435 nm to 516 nm. After the assemblies were exposed to vapor of aqueous ammonia, they showed UV-vis maxima further red shifted and an enhanced emission intensity, compared to those of the original assemblies. A chitosan/HPURET complex was prepared as a precipitate from solution. Its visible absorption maximum is at 536 nm with a shoulder at 580 nm, reminiscent of regioregular poly(3-alkylthiophenes). This unusual sensitivity of conjugated polymers to polycations may have potential application in sensor devices.     

Using polarizable POSSIM force field and fuzzy‐border continuum solvent model to calculate pKa shifts of protein residues

Our Fuzzy‐Border (FB) continuum solvent model has been extended and modified to produce hydration parameters for small molecules using POlarizable Simulations Second‐order Interaction Model (POSSIM) framework with an average error of 0.136 kcal/mol. It was then used to compute pK _a shifts for carboxylic and basic residues of the turkey ovomucoid third domain (OMTKY3) protein. The average unsigned errors in the acid and base pK _a values were 0.37 and 0.4 pH units, respectively, versus 0.58 and 0.7 pH units as calculated with a previous version of polarizable protein force field and Poisson Boltzmann continuum solvent. This POSSIM/FB result is produced with explicit refitting of the hydration parameters to the pK _a values of the carboxylic and basic residues of the OMTKY3 protein; thus, the values of the acidity constants can be viewed as additional fitting target data. In addition to calculating pK _a shifts for the OMTKY3 residues, we have studied aspartic acid residues of Rnase Sa. This was done without any further refitting of the parameters and agreement with the experimental pK _a values is within an average unsigned error of 0.65 pH units. This result included the Asp79 residue that is buried and thus has a high experimental pK _a value of 7.37 units. Thus, the presented model is capable or reproducing pK _a results for residues in an environment that is significantly different from the solvated protein surface used in the fitting. Therefore, the POSSIM force field and the FB continuum solvent parameters have been demonstrated to be sufficiently robust and transferable. © 2016 Wiley Periodicals, Inc.     

Factors affecting the strengths of σ-hole electrostatic potentials

A σ-hole is a region of diminished electronic density on the extension of a covalent bond to an atom. This region often exhibits a positive electrostatic potential, which allows attractive noncovalent interactions with negative sites. In this study, we have systematically examined the dependence of σ-hole potentials upon (a) the atom having the σ-hole, and (b) the remainder of the molecule. We demonstrate that not only relative electron-attracting powers need to be considered, but also relative charge capacities (or polarizabilities), and that other factors can also have significant roles.