Investigating and predicting the role of photovoltaic, wind, and hydrogen energies in sustainable global energy evolution

The global shift toward next-generation energy systems is propelled by the urgent need to combat climate change and the dwindling supply of fossil fuels.This review explores the intricate challenges and opportunities for transitioning to sustainable renewable energy sources such as solar,wind,and hydrogen.This transition economically challenges traditional energy sectors while fostering new industries,promoting job growth,and sustainable economic development.The transition to renewable energy demands social equity,ensuring universal access to affordable energy,and considering community impact.The environmental benefits include a significant reduction in greenhouse gas emissions and a lesser ecological footprint.This study highlights the rapid growth of the global wind power market,which is projected to increase from$112.23 billion in 2022 to$278.43 billion by 2030,with a compound annual growth rate of 13.67%.In addition,the demand for hydrogen is expected to increase,significantly impacting the market with potential cost reductions and making it a critical renewable energy source owing to its affordability and zero emissions.By 2028,renewables are predicted to account for 42%of global electricity generation,with significant contributions from wind and solar photovoltaic(PV)technology,particularly in China,the European Union,the United States,and India.These developments signify a global commitment to diversifying energy sources,reducing emissions,and moving toward cleaner and more sustainable energy solutions.This review offers stakeholders the insights required to smoothly transition to sustainable energy,setting the stage for a resilient future.

Reliable calculations of nuclear binding energies by the Gaussian process of machine learning

Reliable calculations of nuclear binding energies are crucial for advancing the research of nuclear physics. Machine learning provides an innovative approach to exploring complex physical problems. In this study, the nuclear binding energies are modeled directly using a machine-learning method called the Gaussian process. First, the binding energies for 2238 nuclei with Z > 20 and N > 20 are calculated using the Gaussian process in a physically motivated feature space, yielding an average deviation of 0.046 MeV and a standard deviation of 0.066 MeV. The results show the good learning ability of the Gaussian process in the studies of binding energies. Then, the predictive power of the Gaussian process is studied by calculating the binding energies for 108 nuclei newly included in AME2020. The theoretical results are in good agreement with the experimental data, reflecting the good predictive power of the Gaussian process. Moreover, the α-decay energies for 1169 nuclei with 50 ≤ Z ≤ 110 are derived from the theoretical binding energies calculated using the Gaussian process. The average deviation and the standard deviation are, respectively, 0.047 MeV and 0.070 MeV. Noticeably, the calculated α-decay energies for the two new isotopes ^ (204 )Ac(Huang et al. Phys Lett B 834, 137484(2022)) and ^ (207) Th(Yang et al. Phys Rev C 105, L051302(2022)) agree well with the latest experimental data. These results demonstrate that the Gaussian process is reliable for the calculations of nuclear binding energies. Finally, the α-decay properties of some unknown actinide nuclei are predicted using the Gaussian process. The predicted results can be useful guides for future research on binding energies and α-decay properties.

Convergence Issues Associated with Cutoff Energies and Ab Initio Studies of Adsorption of CO on W and Pt

The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were based on density functional theory. Many studies also used programs, such as VASP (Vienna Abinitio simulation package) and CPMD. The computational procedures used plane wave approximations. This needed studies with selection of K points and cutoff energy selection to assure convergence in energy calculations. Observations and analysis of papers published from 2006 to 2022 indicate that the cutoff energies were selected arbitrarily without any needed convergence studies. By selecting a published 2006 paper, this paper has clearly showed that an arbitrary selection of cutoff energy, such as 460 eV, is not in the range of, cutoff energies that assure convergence of energy calculations, with ab initio methods and have indicated correction procedures. .

The study of intelligent algorithm in particle identification of heavy-ion collisions at low and intermediate energies

Traditional particle identification methods face timeconsuming,experience-dependent,and poor repeatability challenges in heavy-ion collisions at low and intermediate energies.Researchers urgently need solutions to the dilemma of traditional particle identification methods.This study explores the possibility of applying intelligent learning algorithms to the particle identification of heavy-ion collisions at low and intermediate energies.Multiple intelligent algorithms,including XgBoost and TabNet,were selected to test datasets from the neutron ion multi-detector for reaction-oriented dynamics(NIMROD-ISiS)and Geant4 simulation.Tree-based machine learning algorithms and deep learning algorithms e.g.TabNet show excellent performance and generalization ability.Adding additional data features besides energy deposition can improve the algorithm’s performance when the data distribution is nonuniform.Intelligent learning algorithms can be applied to solve the particle identification problem in heavy-ion collisions at low and intermediate energies.

Heavy ion energy influence on multiple-cell upsets in small sensitive volumes:from standard to high energies

The 28 nm process has a high cost-performance ratio and has gradually become the standard for the field of radiation-hardened devices.However,owing to the minimum physical gate length of only 35 nm,the physical area of a standard 6T SRAM unit is approximately 0.16μm^(2),resulting in a significant enhancement of multi-cell charge-sharing effects.Multiple-cell upsets(MCUs)have become the primary physical mechanism behind single-event upsets(SEUs)in advanced nanometer node devices.The range of ionization track effects increases with higher ion energies,and spacecraft in orbit primarily experience SEUs caused by high-energy ions.However,ground accelerator experiments have mainly obtained low-energy ion irradiation data.Therefore,the impact of ion energy on the SEU cross section,charge collection mechanisms,and MCU patterns and quantities in advanced nanometer devices remains unclear.In this study,based on the experimental platform of the Heavy Ion Research Facility in Lanzhou,low-and high-energy heavy-ion beams were used to study the SEUs of 28 nm SRAM devices.The influence of ion energy on the charge collection processes of small-sensitive-volume devices,MCU patterns,and upset cross sections was obtained,and the applicable range of the inverse cosine law was clarified.The findings of this study are an important guide for the accurate evaluation of SEUs in advanced nanometer devices and for the development of radiation-hardening techniques.

Pinning energies of organic semiconductors in high-efficiency organic solar cells

With the emergence of new materials for high-efficiency organic solar cells(OSCs),understanding and finetuning the interface energetics become increasingly important.Precise determination of the so-called pinning energies,one of the critical characteristics of the material to predict the energy level alignment(ELA)at either electrode/organic or organic/organic interfaces,are urgently needed for the new materials.Here,pinning energies of a wide variety of newly developed donors and nonfullerene acceptors(NFAs)are measured through ultraviolet photoelectron spectroscopy.The positive pinning energies of the studied donors and the negative pinning energies of NFAs are in the same energy range of 4.3−4.6 eV,which follows the design rules developed for fullerene-based OSCs.The ELA for metal/organic and inorganic/organic interfaces follows the predicted behavior for all of the materials studied.For organic-organic heterojunctions where both the donor and the NFA feature strong intramolecular charge transfer,the pinning energies often underestimate the experimentally obtained interface vacuum level shift,which has consequences for OSC device performance.

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Phase-Transitions at High, Very High, and Very Low Temperatures upon Nano-Indentations: Onset Forces and Transition Energies

This paper describes the phase-transition energies from published loading curves on the basis of the physically deduced FN = k-h3/2 law that does not violate the energy law by assuming h2 instead, as still do ISO-ASTM 14,577 standards. This law is valid for all materials and all “one-point indentation” temperatures. It detects initial surface effects and phase-transition kink-unsteadiness. Why is that important? The mechanically induced phase-transitions form polymorph interfaces with increased risk of crash nucleation for example at the pickle forks of airliners. After our published crashing risk, as nucleated within microscopic polymorph-interfaces via pre-cracks, had finally appeared (we presented microscopic images (5000×) from a model system), 550 airliners were all at once grounded for 18 months due to such microscopic pre-cracks at their pickle forks (connection device for wing to body). These pre-cracks at phase-transition interfaces were previously not complained at the (semi)yearlycheckups of all airliners. But materials with higher compliance against phase- transitions must be developed for everybody’s safety, most easily by checking with nanoindentations, using their physically correct analyses. Unfortunately, non-physical analyses, as based on the after all incredible exponent 2 on h for the FN versus h loading curve are still enforced by ISO-ASTM standards that cannot detect phase-transitions. These standards propagate that all of the force, as applied to the penetrating cone or pyramid shall be used for the depth formation, but not also in part for the pressure to the indenter environment. However, the remaining part of pressure (that was not consumed for migrations, etc.) is always used for the elastic modulus detection routine. That severely violates the energy-law! Furthermore, the now physically analyzed published loading curves contain the phase-transition onsets and energies information, because these old-fashioned authors innocently (?) published (of course correct) experimental loading curves. These follow as ever the physically deduced FN = k-h3/2 relation that does not violate the energy law. Nevertheless, the old-fashioned authors stubbornly assume h2instead of h3/2 as still do ISO-ASTM 14,577 standards according to an Oliver-Pharr publication of 1992 and textbooks. The present work contributes to understanding the temperature dependence of phase-transitions under mechanical load, not only for aviation and space flights, which is important. The physical calculations use exclusively regressions and pure algebra (no iterations, no fittings, and no simulations) in a series of straightforward steps by correcting for unavoidable initial effects from the axis cuts of the linear branches from the above equation exhibiting sharp kink unsteadiness at the onset of phase transitions. The test loading curves are from Molybdenum and Al 7075 alloy. The valid published loading curves strictly follow the FN = k-h3/2 relation. Full applied work, conversion work, and conversion work per depth unit show reliable overall comparable order of magnitude values at temperature increase by 150°C (Al 7075) and 980°C (Mo) when also considering different physical hardnesses and penetration depths. It turns out how much the normalized endothermic phase-transition energy decreases upon temperature increase. For the only known 1000°C indentation we provide reason that the presented loading curves changes are only to a minor degree caused by the thermal expansion. The results with Al 7075 up to 170°C are successfully compared. Al 7075 alloy is also checked by indentation with liquid nitrogen cooling (77 K). It gives two endothermic and one very prominent exothermic phase transition with particularly high normalized phase-transition energy. This indentation loading curve at liquid nitrogen temperature reveals epochal novelties. The energy requiring endothermic phase transitions (already seen at 20°C and above) at 77 K is shortly after the start of the second polymorph (sharply at 19.53 N loading force) followed by a strongly exothermic phase-transition by producing (that is losing) energy-content. Both processes at 77 K are totally unexpected. The produced energy per depth unit is much higher energy than the one required for the previous endothermic conversions. This exothermic phase-transition profits from the inability to provide further energy for the formation of the third polymorph as endothermic obtained at 70°C and above. That is only possible because the very cold crystal can no longer support endothermic events but supports exothermic ones. Both endothermic and exothermic phase-transitions at 77 K under load are unprecedented and were not expected before. While the energetic support at 77 K for endothermic processes under mechanical load is unusual but still understandable (there are also further means to produce lower temperatures). But strongly exothermicphase-transition under mechanical load for the production of new modification with negative energy content (less than the energy content of the ambient polymorph) at very low temperature is an epochal event here on earth. It leads to new global thinking and promises important new applications. The energy content of strongly exothermic transformed material is less than the thermodynamic standard zero energy-content on earth. And it can only be reached when there is no possibility left to produce an endothermic phase-transition. Such less than zero-energy-content materials should be isolated, using appropriate equipment. Their properties must be investigated by chemists, crystallographers, and physicists for cosmological reasons. It could be that such materials will require cooling despite their low energy content (higher stability!) and not survive at ambient temperatures and pressures on earth, but only because we do not know of such negative-energy-content materials with our arbitrary thermodynamic standard zeros on earth. At first one will have to study how far we can go up with temperature for keeping them stable. Thus, the apparently never before considered unprecedented result opens up new thinking for the search of new polymorphs that can, of course, not be reached by heating. Various further applications including cosmology and space flight explorations are profiting from it.

Surface energies and appearances of commonly exposed surfaces of scheelite crystal

Surface energies of five different surfaces of scheelite crystal were calculated using density functional theory （DFT）. Based on the calculation results, the predominantly exposed surfaces in the morphologies of scheelite crystals were predicted. {112} and {001} cleavage surfaces and {112} crystal surface are the commonly exposed surfaces, which are consistent with both previous literatures and the present experimental observations based on the XRD. Cleavage generates more easily along {112} surfaces than along {001} surfaces due to their different interlayer spacings. The surface roughness and appearance of different predominantly exposed surfaces were then investigated using AFM. The roughness of smooth {112} cleavage surface is the lowest among these three surfaces. On {001} cleavage surface, terraces are flat and separated by steps of about 10 nm in height. Subsequently, contact angle measurements were adopted to evaluate the wettability and surface energies of these surfaces. The surface energies evaluated directly correspond to the trend calculated with DFT.

Application of Renewable Energies in the Construction of New Rural Residences

Based on the significance of renewable resources in relieving energy crisis,application of renewable resources for reducing energy consumption of rural housings and carbon emission of traditional energies are believed as an inevitable choice for the construction of a conservation-minded society.Taking easily-acquired and low-cost solar energy,biomass energy and rainwater for example,strategies of applying renewable resources in rural housings are discussed.And the research focuses on the application of solar energy PV Power System and solar energy photo-thermal power system in rural residence,significance of power system such as methane and waste reusing for the integrated utilization of biomass energy and residence,and also recycling and cooling effects of intermediate water.

Computation of Diffusion Activation Energies of C, N in γFe

A structure relaxation model based on the empirical electron theory of solids and molecules is developed to compute the diffusion active energies of C, N in γFe. First, adding a restriction, the lattice maintains rigidity when solute atom migrates to the saddle point. In this step, the hybridization classes of every atom do not change. Then, the restriction is loosed and the atoms are relaxed under the coulomb repulsive forces. It is supposed that the energy needed in the first step would be compensated partly by the second step. In this way, the diffusion active energies of C, N in γFe are computed. Compared with the experiment data, the relative errors are less than 5%, which are good results in the computation of activation energy of diffusion.

Ionization Energies and Dyson Orbials of Allyl Alcohol and Allyl Mercaptan Conformers

The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4（SDQ）, and CCSD（T） levels. The most stable conformers for these two molecules are Gauche-gauche＇ （Gg＇）. The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital （HOMO） and the next HOMO （HOMO-1） of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.

Ab initio Study on Ionization Energies of 3-Amino-1-propanol

Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311＋＋G＊＊ level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.

Contributions of optimized tensor interactions on the binding energies of nuclei

The tensor parts of Skyrme interactions are constrained from the collective charge-exchange spin-dipole and Gamow-Teller excitation energies in 90Zr and 208Pb,together with the isotopic dependence of energy splitting between proton h11=2 and g7=2 single-particle orbits along the Z=50 isotopes.With the optimized tensor interactions,the binding energies of spherical or weakly deformed nuclei with A=54-228 are studied systematically.The present results show that the global effect of tensor interaction is attractive and systematically increases the binding energies of all these nuclei and makes the nuclei more bound.The root mean squared deviation of the calculated binding energies from the experimental values is significantly improved by the optimized tensor interactions,and the contribution of the tensor interaction to the binding energy is estimated.

Nuclear dynamics and particle production near threshold energies in heavy-ion collisions

Recent progress of the quantum molecular dynamics model for describing the dynamics of heavy-ion collisions is viewed, in particular the nuclear fragmentation, isospin physics, particle production and in-medium effect, hadron-induced nuclear reactions, hypernucleus, etc.The neck fragmentation in Fermi-energy heavy-ion collisions is investigated for extracting the symmetry energy at subsaturation densities. The isospin effects, in-medium properties, and the behavior of high-density symmetry energy in medium-and high-energy heavy-ion collisions are thoroughly discussed. The hypernuclide dynamics formed in heavy-ion collisions and in hadron-induced reactions is analyzed and addressed in the future experiments at the high-intensity heavy-ion accelerator facility(HIAF).

Studies on heteronuclear diatomic molecular dissociation energies using algebraic energy method

The algebraic energy method （AEM） is applied to the study of molecular dissociation energy De for 11 heteronuclear diatomic electronic states： a^3∑＋ state of NaK, X^2∑＋ state of XeBr, X^2∑＋ state of HgI, X^1∑＋ state of LiH, A3∏（1） state of IC1, X^1∑＋ state of CsH, A（3∏1） and B0＋（3∏） states of CIF, 21∏ state of KRb, X^1∑＋ state of CO, and c^3∑＋ state of NaK molecule. The results show that the values of De computed by using the AEM are satisfactorily accurate compared with experimental ones. The AEM can serve as an economic and useful tool to generate a reliable De within an allowed experimental error for the electronic states whose molecular dissociation energies are unavailable from the existing literature

DISLOCATION DISSOCIATIONS AND FAULTENERGIES IN Ni_3Al ALLOYS DOPED WITH PALLADIUM

Dislocation structures in polycrystalline Ni 3Al alloy doped with palladium deformed at room temperature have been investigated by transmission electron microscopy. The structure consists mainly of dislocations dissociated into a /2〈011〉 super partials bounding an anti phase boundary (APB). Dislocations dissociated into a /3〈112〉 super Shockley partials bounding a superlattice intrinsic stacking fault (SISF) are also common debris. The majority of the SISFs are truncated loops, i.e. the partials bounding the SISF are of similar Burgers vector. These faulted loops are generated from APB coupled dislocations, according to a mechanism for formation of SISFs proposed by Suzuki et al , and recently modified by Chiba et al . The APB energies for {111} and {010} slip planes are measured to be 144±20 mJ/m 2 and 102±11 mJ/m 2 respectively, and the SISF energy has been estimated to be 12 mJ/m 2 in this alloy. It is concluded that the dislocation structure in Ni 74.5 Pd 2Al 23.5 alloy deformed at room temperature is similar to that in binary Ni 3Al, and the difference in fault energies between these two alloys is small. Thus, it seems unlikely that the enhancement of ductility of Ni 74.5 Pd 2Al 23.5 results from only such a small decrease of the ordering energy of the alloy. SISF bounding dislocations also have no apparent influence on the ductilization of Ni 74.5 Pd 2Al 23.5 alloy.

Accurate studies of dissociation energies and vibrational energies on alkali metals

This paper studies full vibrational spectra {Ev} and molecular dissociation energies De by using conventional least-squares （LS） fitting and an algebraic method （AM） proposed recently for 10 diatomic electronic states of ^7Li2, Na2, NaK and NaLi molecules based on some known experimental vibrational energies in a subset [Ev^expt] respectively. Studies show that： （1） although both the full AM spectrum {Ev^AM} and the LS spectrum {Ev^LS} can reproduce the known experimental energies in [Ev^expt], the {EAM} is superior to the {Ev^LS} in that the high-lying AM vibrational energies which may not be available experimentally have better or much better accuracy than those LS counterparts in {Ev^LS}, and so is the AM dissociation energy De^AM; （2） the main source of the errors in the data obtained by using the LS fitting is that the fitting which is just a pure mathematical process does not use any physical criteria that must be satisfied by the full vibrational spectrum, while the AM method does. This study suggests that when fitting or solving a physical equation using a set of source data, it is important not only to apply a proper mathematical tool, but also to use correct physical criteria which measure the physical properties of the data, kick out those data having bigger errors, and impose conditional convergence on the numerical process.

Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides

Certain perovskite-type oxynitrides have bandgaps suitable for renewable hydrogen production via photocatalytic and photoelectrochemical water splitting under visible light.Understanding the ordering of oxide and nitride anions in these materials is important because this ordering affects their semiconductor properties.However, the numerous possible orderings complicate systematic analyses based on density functional theory(DFT) calculations using defined elemental arrangements.This work shows that anion ordering in large-scale supercells within perovskite-type oxynitrides can be rapidly predicted based on machine learning, using BaNbO2N(capable of oxidizing water under irradiation up to 740 nm) as an example.Machine learning allows the calculation of the total energy of BaNbO2N directly from randomly selected initial atomic placements without costly structural optimization, thus reducing the computational cost by more than 99.99%.Combined with the Metropolis Monte Carlo method, machine learning permits exploration of the stable anion orderings of large supercells without costly DFT calculations.This work therefore demonstrates a means of predicting the properties of functional materials having complex compositions based on the most realistic elemental arrangements in conjunction with reasonable computational loads.

Atomistic calculations of surface and interfacial energies of Mg_(17)Al_(12)-Mg system

It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precipitates and matrix.In upscale modeling of magnesium alloys,these energy data are of great significance.In this work,we calculated the surface and interfacial energies of Mg_(17)Al_(12)-Mg system by carefully selecting the surface or interface termination,using atomistic simulations.The results show that,the higher fraction of Mg atoms on the surface,the lower the surface energy of Mg_(17)Al_(12).The interfacial energy of Mg/Mg_(17)Al_(12)was calculated in which the Burgers orientation relationship(OR)was satisfied.It was found that the(011)P|(0002)Mg interface has the lowest interfacial energy(248 mJ/m 2).Because the Burgers OR breaks when{10¯12}twin occurs,which reorients the matrix,the interfacial energy for Mg_(17)Al_(12)and a{10¯12}twin was also calculated.The results show that after twinning,the lowest interfacial energy increases by 244 mJ/m^(2),and the interface becomes highly incoherent due to the change in orientation relationship between Mg_(17)Al_(12)and the matrix.