Materials Science Forum Vol. 1068

Abstract: Breast cancer is a major health problem with an increasing number of cases over the years. Few classes of anticancer agents have been developed, but they established toxic effects on normal cells. In this study, a new hybrid anthracene-thiophene chalcone 1 has been synthesized via a Claisen-Schmidt condensation of substituted anthracene aldehyde and a thiophene ketone. The cyclo-condensation reaction of chalcone 1 formed a new anthracene-thiophene pyridine 2. The synthesized compounds were structurally characterized by Fourier Transform Infrared (FT-IR) and Nuclear Magnetic Resonance (NMR) spectroscopy. The molecular docking activities using AutoDock 4.2 software were performed to study the intermolecular interactions between these compounds with breast cancer protein, 3ERT as the estrogen receptor-α. Chalcone 1 showed free binding energy of -9.81 kcal/mol, while pyridine 2 exhibited better free binding energy of -10.45 kcal/mol against 3ERT protein. The interactions in pyridine 2 include one hydrogen bonding with MET343 amino acid and several hydrophobic interactions such as π-σ interaction with LEU384, π-anion interaction with ASP351, π-alkyl interactions with ALA350, LEU346, LEU391, LEU525, and MET388 and also a π-sulfur interaction with MET343. Chalcone 1 has only noncovalent interactions such as π-σ interaction with THR347 and π-alkyl interactions with ALA350, LEU346, LEU349, LEU387, LEU391, LEU525, and MET388. The molecular docking study of these compounds indicated that chalcone 1 and pyridine 2 showed a promising anticancer effect.

Abstract: Several attempts have been conducted to improve the mechanical properties of mineral trioxide aggregate (MTA), including the addition of various nanoparticle materials such as silver and titania. The smaller the added material, the higher the material’s ability to fill the cavity of MTA, thus increasing the tensile strength of MTA after hydration. In this study, the effect of silver nanoparticles (AgNP) concentration and titania (TiO2) mass variation on the tensile strength of MTA was investigated. The ratio of MTA mass to AgNP volume used was 1 g to 330 μL, while TiO2 was added to MTA powder in a solid-solid state with a mass variation. The results show that the addition of AgNP and TiO2 to MTA powder can significantly increase the tensile strength of MTA from 0.404±0.125 to 1.044±0.021 and 1.378±0.391 MPa for 1.5% Ag and 0.5% TiO2, respectively.

Abstract: White mineral trioxide aggregate (WMTA) was successfully synthesized using silica from rice husk ash (RHA) and precipitate calcium carbonate (PCC) from limestone. Silica was synthesized from rice husk ash by the sol-gel method with the help of a strong base NaOH to obtain sodium silicate solution. In contrast, PCC in the calcite structure was extracted from limestone by a carbonation method. The limestone powder sample was calcined at 900 °C for 3 hours, dissolved in 0.8 M nitric acid solution, and was followed by carbonation for 60 minutes. The synthesis of WMTA was carried out by mixing silica, PCC, bismuth oxide, aluminum oxide, NH₃ solution catalysts and treating the mixture thermally at 950 °C for 3 hours. Products were characterized by Fourtier-Transform Infrared (FTIR) spectroscopy, X-ray Diffraction (XRD), and Scanning Electron Microscopy (SEM). The results showed that the RHA silica had an amorphous phase that peaked at 2θ= 22°, but the background intensity was irregular. The PCC obtained through isolation from limestone is predominantly calcite structure. WMTA has been successfully synthesized by thermal treatment at 950 °C using NH₃ solution catalyst, as evidenced by the presence of tricalcium silicate (C₃S), dicalcium silicate (C₂S), tricalcium aluminate (C₃A), and Bi₂O₃.

Abstract: Design of 4-chlorophenyloxy n-alkyl phosphoramidates derivative compounds as anti-cervical cancer agents using the QSAR model research was purposed to determine the best QSAR equation from 4-chlorophenyloxy N-alkyl phosphoramidates (3’-[4-fluoroaryl-(1,2,3-triazol-1-yl)]-3’-deoxythymidine) derivative compound and design a new compound of 4-chlorophenyloxy N-alkyl phosphoramidates derivative which has better activity than derivative compounds that synthesized before. Designing new anti-cervical cancer was done using electronic descriptor and molecular descriptor, which is obtained using DFT/ B3LYP/6-31G calculation. The linear regression method arranged the best QSAR equation and predicted the IC₅₀. The best QSAR model to design the anti-cervical cancer compound is log IC₅₀ = -498.629 + (-69.645 × qCl) + (-1267.348 × qC₁₂) + (-25.627 × qC₁₇) + (-1209.520 × qO₄) + (0.541 × log P ), with statistic parameter n = 21, r² = 0.867, SEE = 0,179, F_count/F_table = 6.758 external validation of QSAR equation, n = 5, r² = 0.7302, PRESS = 1.798. The best compound is P-01 with the compound reference is PHO-016 (R₁: 2-COCH₃-Ph and R₂: CF₃CH₂): 3’-[4-(2-acetylphenyl)-(1,2,3-triazol-1-yl)]-3’-deoxythymidine 5’-O-[4-chlorophenyl N-(2,2,2-trifluoroethyl)phosphate] who has IC₅₀: -10.693 and log P: 2.450. The result can be the best suggestion for anti-cervical cancer candidates with better biology activity and can enter the membrane cell.

Abstract: This scientific study deals with the main issues related to the process of filling inhomogeneous materials into a rectangular hopper. The article develops an algorithm for filling particles of structurally inhomogeneous materials. A micrograph of the structure of samples of inhomogeneous materials is presented. It was found that the structure of samples of heterogeneous materials consists of three layers: external, internal and impurities of various grinding aggregates. Based on microstructural analysis, the presence of particles of various shapes and sizes was justified. On the basis of which the main initial conditions for filling the package with spherical particles were described. The basic physical and mechanical properties of structurally inhomogeneous materials were studied using the obtained results. We also constructed an approximate dependence of porosity on the particle diameter of inhomogeneous materials.

Abstract: In this scientific study, the main properties of structurally inhomogeneous materials are predicted by computer modelling methods. The automatic combination of a scanning microscope and a program cell makes it possible to view the procedure in detail before and after etching with the necessary increase in resolution. Based on the results obtained, we constructed a graphical dependence of the particle sizes of 40 XН steel on the iterative process, and also studied in detail the procedure for the effect of different particle sizes on porosity. We modelled 2D and 3D drawings of the PRT – 7 shaft part. We justified the predicted number of properties, in particular: porosity, particle shape, grain size, microstructure of the sample surface, pre-etching process, post-etching process, as well as the main advantages of the iterative process.

Abstract: Methods for effective modules evaluation of materials with nanoinclusions of different shapes have been developed. The strength and dynamic characteristics of tanks and structures of fuel tanks and cisterns were determined by solving hydroelastic interaction issues. Especially important are the researches of the structures strength under the impulse, shock and seismic loads conditions. The crucial issue of ensuring the reliability and trouble-free operation of liquid hydrocarbon storage systems today has been remain actual. The aim of the paper is to improve the mechanical properties of liquid hydrocarbon storage tank materials.The refined mathematical model has been proposed to clarify the frequencies and shapes of free tank oscillations of the partially filled by liquid due to the internal partitions presence taking into account the surface tension of the aggregate on the dynamic characteristics of liquid hydrocarbon storage tank at low gravity. The method for studying free and forced oscillations of the elastic rotation shell with the arbitrary meridian partially filled with the ideal incompressible fluid has been developed. To research the free and forced oscillations of shell structures with compartments containing liquid, the method of given shapes has been developed.Nanocomposites with aluminum matrix with steel spherical inclusions and with steel and carbon inclusions-fibers have been considered. The effective modules of these composites have been estimated. The calculations results demonstrate the obtained composite materials strengthening in the while density reducing. The method to specify the static and dynamic characteristics of shell structures made of different composite materials and partially filled with liquid has been developed. Numerical analysis of static and dynamic characteristics for the liquid hydrocarbon storage tank model has been performed.

Abstract: This article examines the main problems of modelling spherical (circular) particles. The main method of the initial process of filling lobules using the Cauchy and Reynolds problem is substantiated. An image of an object-oriented complex of free fall of a spherical particle and their many non-collision spheres is presented. Based on the obtained research results, the main parameters of the process of filling particles of heterogeneous materials. An example of visualization of the developed software product for filling material particles is given, taking into account a number of cross-sections of a cylindrical hopper in height. A histogram of the distribution of material particles from porosity over the volume of a cylindrical hopper is also constructed.

Abstract: A mathematical model of the process of gas propagation in the atmosphere and its sorption by fine flow has been developed. The use of the finite difference method in modeling allows to obtain numerical solutions of the spatial distribution of gas concentration during its deposition by a jet of arbitrary intensity and shape. The proposed method of mathematical description of the process of sorption of hazardous gases allows you to choose an arbitrary number and spatial location of nodal points that satisfy the Courant-Friedrichs-Levy condition. The developed model allows to predict the intensity of gas sorption in technological processes and in the elimination of the consequences of emergencies. The use of the developed model will increase the efficiency of emergency management and choose effective methods of sorption of hazardous gases in the atmosphere. The results of numerical calculations confirmed the efficiency of the developed model and theoretically demonstrated the effectiveness of using water curtains for the sorption of ammonia from the atmosphere. According to the simulation results, it is established that the use of fine spray jets can significantly reduce the distance of distribution of hazardous gas.