多极板电流变阀应用于避震器之研究

以流动模式(flow mode)多极板之电流变阀(electrorheological valve) 进行避震器阻尼力特性的研究.由于电极板的大小直接影响到流体流动的剪力及避震器的阻尼力,因此使用多极板型式来探讨避震器的特性.设计有1～5个流道之并联及1～3个流道之串联多极板电流变阀的电流变避震器,并使用自制的电流变液进行实验.由研究结果显示,流动式并联极板之电流变避震器,一个流道之阻尼力最大,流道极板增加则阻尼力反而下降,而流动式串联多极板之电流变避震器之阻尼力则随极板数递增,故需要高阻尼力之避震器较适合使用串联多极板型式.     

Optimum design of reverse osmosis system under different feed concentration and product specification

The design of various multistage RO systems under different feed concentration and product specification is presented in this work. An optimization method using the process synthesis approach to design an RO system has been developed. First, a simplified superstructure that contains all the feasible design in present desalination process has been presented. It offers extensive flexibility towards optimizing various types of RO system and thus may be used for the selection of the optimal structural and operating schemes. A pressure vessel model that takes into account the pressure drop and concentration changes in the membrane channel has also been given to simulate multi-element performance in the pressure vessel. Then the cost equation relating the capital and operating cost to the design variables, as well as the structural variables of the designed system have been introduced in the objective function. Finally the optimum design problem can be formulated as a mixed-integer nonlinear programming (MINLP) problem, which minimizes the total annualized cost. The solution to the problem includes optimal arrangement of the RO modules, pumps, energy recovery devices, the optimal operating conditions, and the optimal selection of types and number of membrane elements. The effectiveness of this design methodology has been demonstrated by solving several seawater desalination cases. Some of the trends of the optimum RO system design have been presented.     

Ultra high molecular weight polyethylene and polydimethylsiloxane blend as acetabular cup material

An acetabular cup shock absorber implant is formed from a composite of polymer materials. The cup consists of three zones such as the articulating surface of the implant is 100% ultra high molecular weight polyethylene (UHMWPE) (zone 1) and shock absorber of the cup contains of polydimethylsiloxane (PDMS) (zone 3). Zone 2 which is designed for better adhesion between zone 1 and zone 2 consists of a blend of UHMWPE and PDMS is a cushion that from one side adheres to zone 1 and the other side to zone 2. PDMS and UHMWPE have been blended under conditions of shear and elevated temperature in order to form uniform, thermoplastic blends. When blends compared to pure UHMWPE, the blends show lowered tensile modulus and lowered mixing energies. The UHMWPE crystals are increased in quantity or else become more regular, even 50% blend shows no rubbery stage. The morphology and dynamic mechanical behavior of the blends were studied using scanning electron microscopy (SEM) and dynamic mechanic thermal analysis (DMTA). In this study, the biocompatibility have evaluated in vitro the interaction of UHMWPE, silicone and PDMS/UHMWPE blends with L929 fibroblast cells.     

Application of Magnetorheological Fluid Damper in Rotor Vibration Control

A shear mode magnetorheological (MR) fluid damper used for rotor vibration control is designed, and the theoretical model of a cantilever rotor system with the MR fluid damper is established. The imbalance properties of the rotor system is studied theoretically and experimentally. It is found from the study that as the magnetic field strength in the MR fluid damper increases, the damping and stiffness of the damper are increased. The vibration amplitude of the rotor system is decreased at the critical speed, and the critical speed of the rotor system is increased with the increasing of applied magnetic field. The rotor vibration when passing through the critical speed can be controlled by using simple on/off control method.     

Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives

This paper presents calculations of dipole moments (mu), static polarizabilities (alpha), and first hyperpolarizabilities (beta) of phosphonic acid stilbene derivatives calculated in the framework of density functional theory. These calculations were performed using a finite field approach implemented in the density functional program ALLCHEM and were of an all-electron type using local exchange-correlation functional and specially designed basis sets. The molecular structures have been fully optimized using the semiempirical program MSINDO. Some of the investigated stilbenes have been synthesized very recently while others are described for the first time. Donor and acceptor groups of these analogues have been modified and the influence of these changes on the first hyperpolarizabilities has been investigated. This work demonstrates that the nonlinear optical response beta of these compounds increases dramatically when the acceptor moiety is displaced by analogues containing alkali metal groups. A general mechanism for the design of novel nonlinear optical materials with large first hyperpolarizabilities is described.     

Analytical-process supercritical fluid extraction: a synergestic combination for solving analytical and laboratory scale problems

Identical principles govern the theory and application of supercritical fluid extraction (SFE) whether they are applied in the field of chemical engineering or analytical chemistry. We have used these principles to develop instrumentation and methodology that can be used to solve a wide range of analytical and laboratory problems. The development of larger scale extractors for analytical use will be presented, including modules which allow the extraction of larger samples, multiple samples simultaneously, and highly viscous materials. Key components in the design of these extractors, such as fluid delivery systems, collection devices, and cosolvent addition schemes, will also be described. This equipment and the components have been integrated into a laboratory-wide extraction and processing system.     

A Parameter Identifying Method for Magnetorheological (MR) Fluids Dampers

In order to speed up the commercial process of magnetorheological(MR) dampers, it is necessary to set up the theoretical foundation of the design of MR dampers. In this thesis, we studied the mechanical property of MR fluids, the design roles of MR dampers and the experimental modeling of MR dampers. Based on a prototype MR dampers working in flow mode, an experimental modeling method for MR dampers is put forward. Employing a nonlinear sequential filter to identify the model parameter of viscous plastic model carries out the modeling method.We performed numerical simulation with eqs. (5) and (7), present the simulation results in Fig.3. The good agreement between the test data and results computed shows that the modeling method is correct     

Heterocoagulation in Bidisperse Magnetorheological Fluids Containing Like-Charged Nanosized and Micron Particles Without a Magnetic Field

Based on extended Derjaguin–Landau–Verwey–Overbeek theory, a heterocoagulation model is proposed for magnetorheological (MR) fluids containing like-charged nanosized and micron particles without a magnetic field. This model considers three major interactions, namely van der Waals attraction, electrical double layer (EDL) interaction, and steric repulsion. The EDL interaction has been identified as the most important factor. The surface potential ratio β (ψ₂/ψ₁) between two dissimilar particles with like charge plays an important role in controlling the change of EDL interaction. At higher β ratios, the EDL interaction becomes attractive when the surface separation falls within a certain range. Two groups of MR fluid samples have been used in experimental studies based on electroacoustic measurements. In the first group, the ratio and the sum of the zeta potentials between carbonyl iron particles and ceria were 4 and ?734.57 mV, respectively. In the second group, these parameters were 1.38 and ?108.17 mV, respectively. The experimental results suggested that the second group did not undergo heterocoagulation, whereas the first group showed extensive heterocoagulation. The difference in surface potentials between particles of two different phases has been found to be critical for determining the state of dispersion or heterocoagulation in concentrated MR fluid systems.     

Thermal performance evaluation of a nanofluid‐based flat‐plate solar collector

The thermal performance of a flat-plate solar collector (FPSC) is investigated experimentally and analytically. The studied nanofluid is SiO₂/deionized water with volumetric concentration up to 0.6% and nanoparticles diameter of 20–30 nm. The tests and also the modeling are performed based on ASHRAE standard and compared with each other to validate the developed model. The dynamic model is based on the energy balance in a control volume. The system of derived equations is solved by employing an implicit finite difference scheme. Moreover, the thermal conductivity and viscosity of SiO₂ nanofluid have been investigated thoroughly. The measurement findings indicate that silica nanoparticles, despite their low thermal conductivity, have a great potential for improving the thermal performance of FPSC. Analyzing the characteristic parameters of solar collector efficiency reveals that the effect of nanoparticles on the performance improvement is more pronounced at higher values of reduced temperature. The thermal efficiency, working fluid outlet temperature and also absorber plate temperature of the modeling have been confirmed with experimental verification. A satisfactory agreement has been achieved between the results. The maximum percentage of deviation for working fluid outlet temperature and collector absorber plate temperature is 0.7% and 3.7%, respectively.

     

Reversed-phase high-performance liquid chromatography method for the determination of prolactin in bacterial extracts and in its purified form

Reversed-phase high-performance liquid chromatography methodology for the determination of human prolactin (hPRL) in bacterial periplasmic space or in purified preparations has been developed. The technique, based on the high hydrophobicity of the hPRL molecule, allows its separation from the bulk of bacterial proteins. The precision for periplasmic shock fluid analysis was characterized by relative standard variations of 3-7% for intra-day and of 3-25% for inter-day determinations. Accuracy, evaluated by recovery tests, was of the order of 90%, a calibration curve being constructed with the use of a lyophilized osmotic shock fluid extract, which provided a stable, readily prepared internal reference. Sensitivity was of the order of 0.5 microg of hPRL. The methodology developed also provided a tool for comparing the hydrophobicity of glycosylated and non-glycosylated prolactin molecules obtained from several different species and of different preparations of native or biosynthetic human prolactin.     

Design of Nonlinear Model‐Based Control Using Bifurcation Analysis for Solution Polymerizations Carried Out in Lumped‐Distributed Reactors

In order to implement nonlinear control, nonlinear system identification must be performed, however, there are open questions concerning this field of process control, for example, experimental planning, model structure selection, parameter estimation, and validation. Therefore, the study of nonlinear model identification is a relevant unsolved problem that needs to be handled for nonlinear control synthesis. This paper presents the use of bifurcation theory, dynamic and stability analysis for nonlinear identification, and control of polymerization reactors. Peroxide‐initiated styrene‐solution polymerization reactors (lumped‐distributed) are investigated: batch, continuous stirred‐tank reactor (CSTR), and tubular reactors. Open and closed loop analyses are carried out using jacket temperature and weight average molecular weight setpoints as the bifurcation parameters. Phenomenological mathematical models, neural network nonlinear models, and an experimental data from a polymerization unit are employed for validating the proposed methodology in order to implement confident nonlinear controllers.     

Intramolecular charge transfer and Z-scan studies of a semiorganic nonlinear optical material sodium acid phthalate hemihydrate: a vibrational spectroscopic study

FT-IR and Raman spectra of the nonlinear optical material sodium acid phthalate hemihydrate crystal have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of the B3LYP density functional theory method. A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The natural bond orbital analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule. Nonlinear optical absorption of the sample has been studied at 532 nm using single 5 ns laser pulses, employing the open-aperture Z-scan technique. It is found that the NaAPH molecule is a potential candidate for optical limiting applications.     

Analysis of homogeneous–heterogeneous reactions in a micropolar nanofluid past a nonlinear stretching surface: semi-analytical approach

In the present scenario, the application of reactive agents in industries plays a vital role in the production processes of various materials such as paper production, drawing of wires, etc. Keeping in mind it is necessary to discuss the application of heterogeneous and homogeneous chemical reactions in a micropolar nanofluid flow over a stretching surface where the sheet is considered to be nonlinear. In addition to that, the inclusion of heat generation/absorption in the energy equation of an electrically conducting fluid also affects the fluid flow phenomena. In the present analysis, the Maxwell model thermal conductive is considered with Fe₃O₄, CuO nanoparticles, and water is treated as base fluid. It is very much transparent that the nonlinear dimensional form of the PDEs gets transformed into ODEs and a semi-analytical approach is employed, i.e., Adomian decomposition method (ADM) for those transformed ODEs. The computation for several characterizing parameters is obtained using the mathematical package MAPLE and these are displayed via graphs and tables. An excellent concurrence with the earlier established result is found which validates the result with the current methodology.

     

Implementation of Lees-Edwards periodic boundary conditions for direct numerical simulations of particle dispersions under shear flow

A general methodology is presented to perform direct numerical simulations of particle dispersions in a shear flow with Lees-Edwards periodic boundary conditions. The Navier-Stokes equation is solved in oblique coordinates to resolve the incompatibility of the fluid motions with the sheared geometry, and the force coupling between colloidal particles and the host fluid is imposed by using a smoothed profile method. The validity of the method is carefully examined by comparing the present numerical results with experimental viscosity data for particle dispersions in a wide range of volume fractions and shear rates including nonlinear shear-thinning regimes.     

A machine learning-based method to improve docking scoring functions and its application to drug repurposing

Docking scoring functions are notoriously weak predictors of binding affinity. They typically assign a common set of weights to the individual energy terms that contribute to the overall energy score; however, these weights should be gene family dependent. In addition, they incorrectly assume that individual interactions contribute toward the total binding affinity in an additive manner. In reality, noncovalent interactions often depend on one another in a nonlinear manner. In this paper, we show how the use of support vector machines (SVMs), trained by associating sets of individual energy terms retrieved from molecular docking with the known binding affinity of each compound from high-throughput screening experiments, can be used to improve the correlation between known binding affinities and those predicted by the docking program eHiTS. We construct two prediction models: a regression model trained using IC(50) values from BindingDB, and a classification model trained using active and decoy compounds from the Directory of Useful Decoys (DUD). Moreover, to address the issue of overrepresentation of negative data in high-throughput screening data sets, we have designed a multiple-planar SVM training procedure for the classification model. The increased performance that both SVMs give when compared with the original eHiTS scoring function highlights the potential for using nonlinear methods when deriving overall energy scores from their individual components. We apply the above methodology to train a new scoring function for direct inhibitors of Mycobacterium tuberculosis (M.tb) InhA. By combining ligand binding site comparison with the new scoring function, we propose that phosphodiesterase inhibitors can potentially be repurposed to target M.tb InhA. Our methodology may be applied to other gene families for which target structures and activity data are available, as demonstrated in the work presented here.     

Transport properties of the rough hard sphere fluid

Results are presented of a systematic study of the transport properties of the rough hard sphere fluid. The rough hard sphere fluid is a simple model consisting of spherical particles that exchange linear and angular momenta, and energy upon collision. This allows a study of the sole effect of particle rotation upon fluid properties. Molecular dynamics simulations have been used to conduct extensive benchmark calculations of self-diffusion, shear and bulk viscosity, and thermal conductivity coefficients. As well, the validity of several kinetic theory equations have been examined at various levels of approximation as a function of density and translational-rotational coupling. In particular, expressions from Enskog theory using different numbers of basis sets in the representation of the distribution function were tested. Generally Enskog theory performs well at low density but deviates at larger densities, as expected. The dependence of these expressions upon translational-rotational coupling was also examined. Interestingly, even at low densities, the agreement with simulation results was sometimes not even qualitatively correct. Compared with smooth hard sphere behaviour, the transport coefficients can change significantly due to translational-rotational coupling and this effect becomes stronger the greater the coupling. Overall, the rough hard sphere fluid provides an excellent model for understanding the effects of translational-rotational coupling upon transport coefficients.     

Tuning nonlinear optical and optoelectronic properties of vinyl coupled triazene chromophores: a density functional theory and time-dependent density functional theory investigation

Triazenes are a unique class of polyazo compounds containing three consecutive nitrogen atoms in an acyclic arrangement and are promising NLO candidates. In the present work, a series of 15 donor-π-acceptor type vinyl coupled triazene derivatives (VCTDs) with different acceptors (-NO(2), -CN, and -COOH) have been designed, and their structure, nonlinear response, and optoelectronic properties have been studied using density functional theory and time-dependent density functional theory methods. B3LYP/6-311g(d,p) optimized geometries of the designed candidates show delocalization from the acceptor to donor through a π-bridge. Molecular orbital composition analysis reveals that HOMO is stabilized by the π-bridge, whereas acceptors play a major role in the stabilization of LUMO. Among the three acceptors, nitro derivatives are found to be efficient NLO candidates, and tri- and di-substituted cyano and carboxylic acid derivatives also show reasonably good NLO response. The effect of solvation on these properties has been studied using PCM calculations. From TDDFT calculations, the computed absorption spectra of these candidates lie in the range of 350-480 nm in the gas phase and have positive solvatochromism. The ground-state stabilization interactions are accounted from NBO calculations. In an effort to substantiate the thermal stability of the designed candidates, computations have been done to identify the weak interactions in the systems through NCI and AIM analysis. In summary, 10 out of 15 designed candidates are found to have excellent NLO and optoelectronic properties.     

Origin of near-infrared absorption and large second hyperpolarizability in oxyallyl diradicaloids: a three-state model approach

Bis(benzofuranonyl)methanolate (BM4i4i) dye and croconate dyes (derivatives of oxyallyl molecules) in general are known to have intense transitions in the near-infrared (NIR) region, indicating small transition energies and large transition dipole moments. These molecules have been reported in the literature to have very large resonant third-order nonlinear optical (NLO) susceptibilities and molecular hyperpolarizabilities (gamma). In this work we investigate using density functional theory (DFT)/ab initio/symmetry adapted cluster-configuration interaction (SAC-CI) techniques the oxyallyl substructure and attribute the NIR transition and the NLO activity to this substructure, which is common in all these molecules. Using valence bond (VB) theory, an analysis of a three-state model of this substructure is carried out. It is seen that the mixture of an intermediate diradical character and some zwitterionic character in the molecule and a large coupling between these two VB resonance forms is responsible for large gamma values. This can be used as a design principle for increasing NLO activity in oxyallyl derivatives.