Surface interactions

In this research, the smoothed finite element methods (S-FEM) based on the edge-based (ES) and node-based (NS) approaches are combined to develop for the 3-node triangular plate element which uses the mixed interpolation of tensorial components (MITC3) technique to remove the shear-locking phenomenon.

13p viyoko 01-10-2024 5 1   Download

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO2 (001) surface (r-TiO2 ).

8p viyoko 01-10-2024 3 1   Download

The higher catalytic performance of CuMnOx than MnO2, CuO because of its higher specific surface area and its lower reduction temperature. The results also implied that the interaction between Cu and Mn could improve the reduction capacity of CuMnOx catalyst. In summary, the CuMnOx catalyst is a promising catalyst for toluene treatment.

7p vikwong 29-09-2024 4 1   Download

The F2B slab model weakens the oscillations and calculations on F2B model quickly converge. However, the F2B model leads to artificial narrowness of band gap. Besides, when the number of layers increases, surface energy obtained from all three slab models approaches similar values. In particular, values of surface energy from DFT calculations converge to the experimental range for all three slab models.

8p dianmotminh02 03-05-2024 11 3   Download

The question sustained throughout the project, and developed into four key principal research aims or foci, framing my research approach and helping to define the field covered. These concerned: abstracting musical basslines into an environmental domain; articulating building materials through vibration; composing for a tactile sensation bodily experience; understanding the dialogue between hearing and sensation, and how felt and audible aspects affect awareness and perception of each other.

112p runthenight07 01-03-2023 7 3   Download

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.

63p runthenight04 02-02-2023 9 2   Download

The Quaternary Zarloukh Bentonite –Tuff (ZBT) deposit occurs within the Hemrin South Mountain, northern Iraq. The ZBT deposit occurs as depression-filling exposed on the erosional surface of the siliciclastic Pliocene Muqdadiya Formation and covered by an overburden of recent sediments. The thickness of the studied industrial bentonite bed is ~80−100 cm, occurring at the bottom of these depressions, covered by ~3−4 m thick bedded volcanic tuff, which also contains many 10–12 cm thick bentonite layers along its bedding planes.

17p tanmocphong 29-01-2022 9 0   Download

Optimization techniques predict the conditions required to increase the efficacy of azo dyes degradation by microbial sources and also decrease the number of experimental runs to achieve the maximum percentage of degradation. Interaction of variables such as medium components and process parameters can be determined using optimization tools.

8p mudbound 10-12-2021 8 2   Download

To study relation of molecular structural changing between polypropylene microcomposite system and the particle fillers with varies phase interactions by using solid-state NMR(ssNMR) spectra.Therein,emphasizing the molecular flexibility on mechanical properties of materials.

22p capheviahe27 23-02-2021 10 2   Download

The mechanism of corrosion inhibition was explored and supplemented by adsorption and surface morphological studies. Quantum mechanical investigations on corrosion behaviour of compounds were also conducted and satisfying correlation was noticed between the results of corrosion measurement methods and quantum mechanical evaluations.

12p tocectocec 25-05-2020 19 2   Download

In this paper, to enhance the safety of these lines, response of a buried 56-inch diameter high pressure natural gas pipeline to a surface blast was numerically investigated. Besides, the effects of: i) explosive mass, ii) pipeline thickness, iii) burial depth and iv) concrete protective layer on pipeline deformation were parametrically studied.

20p tohitohi 19-05-2020 31 1   Download

This article deals with the thermoelastic interaction in a three-dimensional homogeneous and isotropic viscoelastic medium under the Dual-phase-lag model of generalized thermoelasticity. The resulting non-dimensional coupled equations are applied to a specific problem of a half-space whose surface is traction-free and is subjected to a time-dependent thermal shock.

14p tohitohi 19-05-2020 9 0   Download

The far-field vertical displacements are compared with calculations obtained by the boundary element method (BEM) for circular, rectangular, triangular and arbitrary-shaped defects. Comparisons between the theoretical and BEM results, which are graphically displayed, are in excellent agreement. It is also discussed the limitations of the proposed approximate theory.

9p elandorr 05-12-2019 18 3   Download

Porous metal organic framework nanoscale carriers as a potential platform for drug delivery and imaging, In the domain of health, one important challenge is the efficient delivery of drugs in the body using non-toxic nanocarriers. Most of the existing carrier materials show poor drug loading and or rapid release of the proportion of the drug that is simply adsorbed at the external surface of the nanocarrier.

7p hotrotaitailieu 30-03-2016 74 1   Download

Activated carbon (AC) from coconut shells is used as support for platinum catalysts. A series of catalysts based on platinum and Pt doped Sn were prepared by impregnation on different supports like AC and SiO2. It was shown that the nature of the support has a significant influence on the activity and selectivity to alkenes of the catalysts in the dehydrogenation of nhexane to alkenes. The higher activity and selectivity of the carbon supported platinum catalyst can be explained by higher dispersion of platinum particles of the catalysts.

5p uocvong01 24-09-2015 49 4   Download

In the course of trying to understand the pathogenesis of leishmaniasis in relation to extracellular matrix (ECM) elements, laminin, a major ECM protein, has been found to bind saturably and with high affinity to a 67-kDa cell surface protein of Leishmania donovani. This interaction involves a single class of binding sites, which are ionic in nature, conformation-dependent and possibly involves sulfhydryls. Binding activity was significantly enhanced by Zn2+, an effect possibly mediated through Cys-rich zinc finger-like sequences on laminin....

8p system191 01-06-2013 41 4   Download

The interaction of blood coagulation factor X and its Gla-containing fragments with negatively charged phospholipid membranes composed of 25 mol% phosphatidylserine (PtdSer) and 75 mol% phosphatidylcholine (PtdCho) was studied by surface plasmon resonance. The binding to 100 mol% PtdCho membranes was negligible. The calcium dependence in the membrane binding was evaluated for intact bovine factor X (factor X) and the fragment containing the Gla-domain and the N-terminal EGF (epidermal growth factor)-like domain, Gla–EGFN, from factor X....

6p system191 01-06-2013 30 4   Download

Cys341 of carboxypeptidase Y, which constitutes one side of the solvent-accessible surface of the S1 binding pocket, was replaced with Gly, Ser, Asp, Val, Phe or His by site-directed mutagenesis. Kinetic analysis, using Cbz-dipeptide substrates, revealed that polar amino acids at the 341 position increased Km whereas hydrophobic amino acids in this position tended to decrease Km.

6p system191 01-06-2013 40 4   Download

The interaction between the c11ring and thececomplex, forming the rotor of theIlyobacter tartaricus ATP synthase, was probed by surface plasmon resonance spectroscopy andin vitro reconstitution analysis. The results pro-vide, for the first time, a direct and quantitative assessment of the stability of the rotor. The data indicated very tight binding between the c11ring and the cecomplex, with an apparent Kd value of approximately 7.4 nm.

13p research12 29-04-2013 46 3   Download

In this paper we address the problem of extracting features relevant for predicting protein±protein interaction sites from the three-dimensional structures of protein complexes. Our approach is based on information about evolutionary con-servation and surface disposition. We implement a neural network based system, which uses a cross validation proce-dure and allows the correct detection of 73% of the residues involved in protein interactions in a selected database comprising 226 heterodimers.

6p research12 29-04-2013 30 3   Download