Surface energy
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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 7 2 Download
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Bài viết "Đánh giá hiệu quả năng lượng hệ thống vô tuyến sử dụng nhiều mặt phản xạ thông minh với phần cứng không hoàn hảo" đề xuất mô hình và đánh giá hiệu quả năng lượng hệ thống vô tuyến thế hệ mới, trong đó nhiều mặt phản xạ thông minh (RISs: Reconfigurable Intelligent Surfaces) được sử dụng cho truyền tin từ nguồn đến đích. Mặt khác, phần cứng không hoàn hảo (HIs: Hardware Impairments) được xem xét trong hệ thống.
6p phocuuvan0201 02-02-2024 3 1 Download
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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
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Bài viết giới thiệu ứng dụng phương pháp Chỉ số cân bằng năng lượng bức xạ bề mặt đơn giản (Simple Surface Energy Balance Index) ước tính lượng bốc thoát hơi nước thực tế ETa (mm/ngày) tại lưu vực Sông Cầu với việc sử dụng ảnh Landsat.
8p viirenerosenfeld 26-05-2022 27 2 Download
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The investigation of magnetic field strength variations over subterranean layers may reveal their locations on Earth’s surface and provide physical and geometrical characteristics. Magnetic studies were carried out around Gölcük caldera lake using proton magnetometers to identify subsurface volcanic structures. The acquired data were inverted using four different edge detection algorithms such as analytic signal, tilt angle, theta map, horizontal gradient. Afterwards, the results were used to determine the locations of the anomalous structures.
17p tanmocphong 29-01-2022 14 1 Download
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Varto and the surrounding region have important geothermal fields, developing in strike-slip tectonic setting in East Anatolia, which resulted from the collision of the Arabian and Eurasian plates. The main structural elements in the area are the NE-trending sinistral and NW-trending dextral strike-slip fault segments and N-S trending extension zones. In order to determine fault-controlled geothermal circulation, it is very important to fully characterize the structural elements in these complex environments.
20p tanmocphong 29-01-2022 13 2 Download
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Knowledge of heat flow density on the Earth’s surface and subsurface temperature distribution is essential for the interpretation of several processes in the crust such as for the evaluation of the geothermal potential of a region. With this study, we investigate the conductive heat flow distribution in western Anatolia to understand the thermal state and its relationship to regional tectonics in the region. The new heat flow data are collected and combined with previously published data to obtain the new heat flow map of western Anatolia.
17p tanmocphong 29-01-2022 8 1 Download
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The demand for energy is increasing day by day worldwide due to population growth, industrialization and rising living standards. Geothermal energy, one of the alternative energy sources, is preferred in terms of providing environmentally friendly, quality and regular energy. Our country is rich in geothermal resource potential. However, there are still many unexplored geothermal resources. In this study, fuzzy-AHP method was used to determine the geothermal potential of Ağrı province.
17p tanmocphong 29-01-2022 14 1 Download
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In this study, the adsorption configuration, adsorption energy of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on B12 – borophene was investigated by first – principle calculations using three van der Waals correlation functionals: RevPBE-vdW, optPBE-vdW, and vdW-DF2.
65p closefriend03 13-10-2021 22 3 Download
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The calculations showed that the results are comparable to the best MOFs for the hydrogen storage up to date. The results also elucidated that the gravimetric hydrogen uptakes depend on the special surface area and pore volume of the MIL-88s. These important structural features, if properly improved, lead to an increase in the capability of hydrogen storage in MIL-88s.
30p extraenglish 26-05-2021 8 3 Download
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Using ab-initio calculations at the MP2/6-311G(3df, 2pd), a very high level theory, we obtained minimum energy structures for the C2H5O radical, products and transition states of reactions on the potential energy surface.
7p tamynhan9 02-12-2020 17 1 Download
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C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory.
7p tamynhan6 14-09-2020 14 1 Download
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In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFTbased Nanoscope tool for determination of the most stable configurations and diffusion possibilities.
8p tamynhan6 14-09-2020 21 2 Download
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Among the technological processes that require significant energy consumption, a significant role is played by the heating processes carried out by electric infrared heaters.
8p lucastanguyen 01-06-2020 12 1 Download
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The linear governing equations of a micropolar thermoelastic medium without energy dissipation are solved for surface wave solutions. The appropriate solutions satisfying the radiation conditions are applied to the required boundary conditions at the free surface of the half-space of the medium.
6p tohitohi 19-05-2020 11 0 Download
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This article presents one of the key approaches to "increasing the efficiency of propellant" by regulation the grain velocity of the initial particles of propellant by absorbing camphor on their surfaces (phlegmatic propellant).
5p abcxyz123_02 03-03-2020 10 1 Download
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The objectives of the thesis: Study on materials fabrication technology; structural - photocatalytic properties of TiO2 material, and TiO2 as the nanostructured variant. On the basis of such material system, the systematic and quantitative study on hydrophilicity or, in other words, the study of surface energy of material systems under Exciation of UV light radiation. Further clarification of the correlation between photocatalytic activity, self-cleaning and hydrophobicity of TiO2 nanostructured materials.
32p xacxuoc4321 09-07-2019 29 5 Download
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(BQ) The present study discusses about having an overview of the EDM process, modeling of process parameters, and influence of process parameters such as input electrical variables, pulse shape, and discharge energy on performance measures such as material removal rate, surface roughness and electrode wear rate.
8p xuanphuongdhts 27-03-2017 51 2 Download
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This study with two objectives: To describe the clinical characteristics and original sites from right ventricular of premature ventricular complexes/ventricular tachycardias which have been successfully ablated using radiofrequency energy; to analyse the relationship between the original sites and the surface electrocardiographic characteristics of premature ventricular complexes/ventricular tachycardias in group of studied patients.
29p change01 05-05-2016 30 2 Download
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The exocyclic hydroxymethyl group of the -D-1-amino-1-deoxyglucopyranose can rotate around the carbon-carbon bond. Potential energy surface for this rotation has been investigated using ab initio quantum chemical methods. Relevant stationary points, including for the first time rotational transition states have been characterized by full geometry optimization using basis sets 6-31G(d) and 6-31G(2d,lp). There is a total of six stationary points along the hydroxymethyl rotational surface, including three minima and three transition states were identified.
5p uocvong04 24-09-2015 41 2 Download