Computational Estimation of the Acidities of Pyrimidines and Related Compounds

Pyrimidines are key components in the genetic code of living organisms and the pyrimidine scaffold is also found in many bioactive and medicinal compounds. The acidities of these compounds, as represented by their pKas, are of special interest since they determine the species that will prevail under different pH conditions. Here, a quantum chemical quantitative structure–activity relationship (QSAR) approach was employed to estimate these acidities. Density-functional theory calculations at the B3LYP/6-31+G(d,p) level and the SM8 aqueous solvent model were employed, and the energy difference ∆EH2O between the parent compound and its dissociation product was used as a variation parameter. Excellent estimates for both the cation → neutral (pKa1, R2 = 0.965) and neutral → anion (pKa2, R2 = 0.962) dissociations were obtained. A commercial package from Advanced Chemical Design also yielded excellent results for these acidities.

Boussinesq's Equations for (2+1)-Dimensional Surface Gravity Waves in an Ideal Fluid Model

We study the problem of gravity surface wa\-ves for the ideal fluid model in (2+1)-dimensional case. We apply a systematic procedure for deriving the Boussinesq equations for a prescribed relationship between the orders of four expansion parameters, the amplitude parameter $\alpha$, the long-wavelength parameter $\beta$, the transverse wavelength parameter $\gamma$, and the bottom variation parameter $\delta$. We also take into account surface tension effects when relevant. For all considered cases, the (2+1)-dimensional Boussinesq equations can not be reduced to a single nonlinear wave equation for surface elevation function. On the other hand, they can be reduced to a single, highly nonlinear partial differential equation for an auxiliary function $f(x,y,t)$ which determines the velocity potential but is not directly observed quantity. The solution $f$ of this equation, if known, determines the surface elevation function. We also show that limiting the obtained the Boussinesq equations to (1+1)-dimensions one recovers well-known cases of the KdV, extended KdV, fifth-order KdV, and Gardner equations.PACS 02.30.Jr · 05.45.-a · 47.35.Bb · 47.35.Fg

STUDY OF MAKING POLYESTER RESIN MATRIX COMPOSITES USING BASALT SCORIA POWDER FILLERS TO TENSILE STRENGTH AND COMPRESSIVE STRENGTH

An experimental study on the manufacture of polyester resin matrix composites using basalt powder as a reinforcing filler has been carried out. Basalt is a volcanic igneous rock often found in East Lampung and has not been utilised. Basalt is chosen as a reinforcing filler because basalt has advantages such as wear resistance, corrosion resistance, resistance to chemical reactions, and high hardness. The research parameters used were variations in the size of the basalt powder, the composition of the polyester resin matrix to the basalt powder, and the percentage of the catalyst. All parameters were mixed according to the research procedure, and all samples were formed under pressure 20 kN. Tensile test results showed the highest value of 0.961 kgf/mm2 from 60 mesh-25% polyester-1/30 catalyst variation parameter. The highest compressive strength value of 28.331 kgf/mm2 was obtained from the various parameters of 270 mesh-20% polyester-1/20 catalyst and 270 mesh-25% polyester-1/30 catalyst. The results were not much different from those, which is 27.787 kgf/mm2. The use of 1/30 hardener catalyst to the amount of polymer by 25 %wt gives optimal results on the characterisation material testing. However, the effect of the filler grain size gave different results for each test carried out. Therefore, to obtain the desired mechanical properties when using basalt rock powder as a filler, it is necessary to pay attention to the correct grain size.

Experimental Testing of Reinforced Concrete Deep Beams Designed by Strut-And-Tie Method

The aim of the research presented in this paper is the experimental confirmation of the numerically defined shapes of the Strut-and-Tie models, designed according to the EN 1992-1-1 recommendations, and obtained from the software “ST method”. Three reinforced concrete deep beams with openings were tested. Each of them had the same dimensions and quality of the material characteristics. The specimens, constructed as simply supported beams, were loaded with two concentrated forces and were tested for bending until failure. Each specimen was reinforced with different reinforcement layout determined by variation parameter β, incorporated in the software “ST method”. For the determination of the Strut-and-Tie models, all of the reinforcement layouts were equally favored in the first specimen (β = 1.0 for 0°, 45°, and 90°), only the horizontal direction was favored in the second (β = 1.0 for 0°), while in the third specimen the one at the angle of 45° (β = 1.0 for 45°). Based on the results of experimental research, it was concluded that the behavior of loaded members was in agreement with the proposed shapes of the Strut-and-Tie models that were used for their design, and it was confirmed that the program “ST method” can be used for obtaining Strut–and-Tie models.

Effects of rotation and varying gravity on the onset of convection in a porous medium layer: a numerical study

Purpose The purpose of this study is to examine the influence of rotation and varying gravitational strength on the onset of thermal convection in a porous medium layer numerically. The porous layer is acted to uniform rotation and inconsistent downward gravitational field which changing with depth from the layer. The authors presented three categories of gravitational strength deviancy, namely, linear, parabolic and exponential. Design/methodology/approach The higher-terms Galerkin weighted residual procedure is applied to get the eigenvalue of the problem. Findings The results illustrate that both rotation parameter and gravity variation parameter suspend the arrival of convection. The measurement of the convection cells decreases on enhancing the rotation parameter and gravity variation parameter. Originality/value It is also found that the scheme is more stable for category exponential, whereas it is more unstable for category parabolic.

The effect of viscosity and Darcy number on the start of convective motion in a rotating porous medium layer saturated by a couple-stress fluid

In chemical process industry, food process industry, centrifugal filtration processes, and rotating machinery, convective flows are characterized by rotation, where couple-stress fluid (a type of non-Newtonian fluid) with variable viscosity in a porous medium can act as a working fluid. In the present work, the combined effect of the temperature-dependent viscosity, the Darcy number and the uniform rotation on the arrival of convective motion in a couple-stress fluid saturated porous layer is examined applying linear stability concept. The outcome of the viscosity variation parameter Q, the rotation parameter [Formula: see text], the couple-stress parameter [Formula: see text], and the Darcy number [Formula: see text] on both stationary and oscillatory convections is investigated analytically and presented graphically in terms of the critical thermal Darcy–Rayleigh number [Formula: see text]. Below the critical value [Formula: see text], no convective motion arises in the considered system. It is recognized that the arrival of convective motion is oscillatory only if the rotation parameter [Formula: see text] surpasses a threshold value which in turn depends on other physical parameters. The impact of the viscosity variation parameter Q has a destabilizing influence, while the couple-stress parameter [Formula: see text], rotation parameter [Formula: see text], the Darcy number [Formula: see text], the Prandtl number ⪻, and the heat capacity ratio γ show stabilizing influences on the stability of arrangement.

Williamson nanofluid flow through porous medium in the presence of melting heat transfer boundary condition: semi-analytical approach

PurposePresent investigation based on the flow of electrically conducting Williamson nanofluid embedded in a porous medium past a linearly horizontal stretching sheet. In addition to that, the combined effect of thermophoresis, Brownian motion, thermal radiation and chemical reaction is considered in both energy and solutal transfer equation, respectively.Design/methodology/approachWith suitable choice of nondimensional variables the governing equations for the velocity, temperature, species concentration fields, as well as rate shear stress at the plate, rate of heat and mass transfer are expressed in the nondimensional form. These transformed coupled nonlinear differential equations are solved semi-analytically using variation parameter method.FindingsThe behavior of characterizing parameters such as magnetic parameter, melting parameter, porous matrix, Brownian motion, thermophoretic parameter, radiation, Lewis number and chemical particular case present result validates with earlier established results and found to be in good agreement. Finally reaction parameter is demonstrated via graphs and numerical results are presented in tabular form.Originality/valueThe said work is an original work of the authors.

QUESTIONS ABOUT APPLYING POSITIVE FEEDBACK IN ADAPTIVE FRICTION CLUTCHES

It is shown that the value of the average radius of friction surfaces of friction discs can be used as a variation parameter when the feedback gain value is automatically adjusted. It was found that the average radius of the friction surfaces of the friction discs as a parameter of variation in the adaptive friction clutches are possible, according to design-layout considerations in a limited range of changes of values of friction coefficient. It is proved that using the value of the radius of the circle on which the sensitive elements of the control unit, as a parameter regulating the coupling is possible in a very limited range of changes of values of the coefficient of friction, since there is a directly proportional relationship of the first parameter from the second.

Non-similar solution of Casson nanofluid with variable viscosity and variable thermal conductivity

Purpose The purpose of this study is to provide a numerical investigation of Casson nanofluid along a vertical nonlinear stretching sheet with variable thermal conductivity and viscosity. Design/methodology/approach The boundary-layer equations are presented in the dimensionless form using proper non-similar transformations. The subsequent non-dimensional nonlinear partial differential equations are solved using the implicit finite difference technique. To linearize the nonlinear terms present in these equations, the quasilinearization technique is used. Findings The investigation showed graphically the temperature, velocity and nanoparticle volume fraction for particular included physical parameters. It is observed that the velocity profile decreases with an increase in the values of Casson fluid parameter while increases with an increase in the viscosity variation parameter. The temperature profile enhances for large values of velocity variation parameter and thermal conductivity parameter while it reduces for large values of thermal buoyancy parameter. Further, the Nusselt number and skin-friction coefficient are introduced which are helpful in determining the physical aspects of Casson nanofluid flow. Practical implications The immediate control of heat transfer in the industrial system is crucial because of increasing energy prices. Recently, nanotechnology is proposed to control the heat transfer phenomenon. Ongoing research in complex nanofluid has been fruitful in various applications such as solar thermal collectors, nuclear reactors, electronic equipment and diesel–electric conductor. A reasonable amount of nanoparticle when added to the base fluid in solar thermal collectors serves to deeper absorption of incident radiation, and hence it upgrades the efficiency of the solar thermal collectors. Originality/value The non-similar solution of Casson nanofluid due to a vertical nonlinear stretching sheet with variable viscosity and thermal conductivity is discussed in this work.