An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear functional after generalization is still exact for collinear spins. Besides, it has well-defined and numerically stable functional derivatives, a desired feature for noncollinear and spin-flip time-dependent density functional theory. Furthermore, it provides local torque, hinting at its applications in spin dynamics.
Multispectral photometric stereo (MPS) aims at recovering the surface normal of a scene from a single-shot multispectral image captured under multispectral illuminations. Existing MPS methods adopt the Lambertian reflectance model to make the problem tractable, but it greatly limits their application to real-world surfaces. In this paper, we propose a deep neural network named NeuralMPS to solve the MPS problem under non-Lambertian spectral reflectances. Specifically, we present a spectral reflectance decomposition model to disentangle the spectral reflectance into a geometric component and a spectral component. With this decomposition, we show that the MPS problem for surfaces with a uniform material is equivalent to the conventional photometric stereo (CPS) with unknown light intensities. In this way, NeuralMPS reduces the difficulty of the non-Lambertian MPS problem by leveraging the well-studied non-Lambertian CPS methods. Experiments on both synthetic and real-world scenes demonstrate the effectiveness of our method.
Nonlocal modeling has drawn more and more attention and becomes steadily more powerful in scientific computing. In this paper, we demonstrate the superiority of a first-principle nonlocal model—Wigner function—in treating singular potentials which are often used to model the interaction between point charges in quantum science. The nonlocal nature of the Wigner equation is fully exploited to convert the singular potential into the Wigner kernel with weak or even no singularity, and thus highly accurate numerical approximations are achievable, which are hardly designed when the singular potential is taken into account in the local Schrödinger equation. The Dirac delta function, the logarithmic, and the inverse power potentials are considered. Numerically converged Wigner functions under all these singular potentials are obtained with a fourth-order accurate operator splitting spectral method, and display many interesting quantum behaviors as well.
In this work, an excitonic energy transfer (EET) based non-radical mechanism was proposed for the degradation of organic pharmaceuticals by graphitic carbon nitride (g-C3N4) under visible light irradiation. Using diclofenac (DCF) as a model molecule, the competition between single electron transfer (SET) and EET was studied through modulating the exciton binding energy of g-C3N4. The different mechanisms of SET and EET for DCF degradation were predicted by DFT calculation, and further confirmed by their different degradation pathways. When EET played an important role, the rationality of some very popular radical scavengers, such as p-BQ, TEMPOL and furfuryl alcohol must be reconsidered. In addition, humic acid (HA) had a distinct effect on EET and SET. Specifically, HA enhanced the EET process through photosensitization, but suppressed SET through radical quenching effect. The effect of HA on DCF degradation depended on the contribution ratio of SET and ET.
Fracture-cave carbonate reservoirs represent a significant amount of oil and gas resources worldwide, while their intrinsic complex pore network, large caves and tectonic fractures bring challenges to reservoir characterizations and productions. Many models have been proposed to solve the pressure transient analysis (PTA) solutions for such reservoirs. With recent explorations, the position of fractures and caves can be determined by seismic data. However, models using the position information with the coexistence of discrete fractures and caves were not reported in the literature. This paper proposes a novel semi-analytical model based on the Boundary Element Method (BEM), to describe the transient pressure behavior of the fracture-cave carbonate reservoirs. Basically, the proposed model treats the cave edge as an inner boundary and includes the fracture-cave fluid interchanges. As a results, the model's solution is proved to be flexible for arbitrary cave and reservoir shape. A typical system consisting of one fracture and one case is discussed in detail. The result indicates the well location is the key factor to the pressure response, where the pressure response is mostly affected by the cave volume and fracture conductivity when the well is on the cave and fracture, respectively. The sensitivities of three major parameters on the pressure response are analyzed. In addition, the proposed model is applied in two field cases. The result shows the proposed model is reliable and accurate.
Global climate changes urge prompt energy transition for less carbon emissions, from traditional fossil fuels to renewable and sustainable clean energy. However, in reality, the world's energy majority cannot make U-turn immediately to renewables or clean energy due to the immature technology readiness, insufficient resource availability and unstable energy supply. In the next few decades, the fossil fuels, particularly oil and gas, will continue acting as the primary energy sector. Thus, instead of absolutely abandoning fossil fuel and seeking for impractical carbon mitigation technologies, to decarbonise the oil and gas will be definitely feasible and contribute more to net-zero transitions. This study, initially put eyes on the oil and gas decarbonization, critically reviewing the oil and gas resources, technologies, policies, and their futures toward net-zero. Basically, the status of oil and gas resources from different global regions, including the details of reserves, productions, consumptions, are summarized and analyzed. Moreover, the oil and gas technologies are categorized as gas, thermal and non-thermal, new recovery methods, each of which is specifically discussed in the applicable reservoir, mechanism, features and examples. Then, the global carbon emissions are reviewed in perspectives of emissions from fuel types and world regions as well as mitigations policies. Accordingly, the carbon mitigation approaches, specially in the oil and gas industry, are collected and listed from enterprise managements and technology renovations. Lastly, based on all the information and analyses and assisted with IEA energy outlook report, we provide a potential pathway for the oil and gas towards carbon neutral. This paper provides comprehensive overview on the oil and gas pathway to net-zero, which will not only technically guide the oil and gas decarbonisations, also be of interest to wide-range readers who are not experts but intend to understand the energy transitions.
This paper presents a millimeter-wave low-pass filter to investigate the RF performance of passive structures in a lab-level thin metal micro-nano processing technology. It consists of 3-stage periodic stepped-impedance cell to have a slow-wave structure to offer a high attenuation of stop band with a compact size. The total size of the chip is less than 1.1 mm 2 . It achieves an insertion loss of less than 2 dB at a frequency range from 0 to 110 GHz with a measured cut-off frequency around 40 GHz. A rejection of higher than 20 dB is measured in a stopband from 52 to 110 GHz, which is larger than 2 times of fundamental frequency. The measurement agrees well with the simulation results. It shows the potential of RF passives in a lab-level thinner metal thickness technology towards monolithic microwave integrated circuits.
