Impact of alloy-like phase on energy loss mitigation in multi-component organic photovoltaics

The multi-component strategy has proven effective in advancing the performance of organic photovoltaics(OPVs),enhancing photocurrent andfill factor through spectral complementarity and morphology optimization.However,the open-circuit voltage(VOC)mechanism in multi-component systems lacks systematic investiga-tion.In this study,we explore the influence of alloy-like phases on energy level distribution and energy loss mechanisms in multi-component OPVs.Appropriate modulation of donor alloy-like phases maintains the original intermolecular stack-ing,enhances component compatibility,reduces acceptor aggregation,and improves acceptor phase purity,mitigating non-radiative recombination losses.Additionally,suitable alloy-like phase modulation elevates charge transfer(CT)states,reducing the gap between CT and local exciton state,lowering reorganization energy,and alleviating radiative recombination loss below the bandgap.Through synergistic optimization(layer-by-layer method with solid additive),ternary devices based on Y6 acceptor achieve a notable 19.41%power conversion efficiency,offering new insights for the analysis of the energy loss of the multi-component OPVs.

Energy Emissions Profile and Floating Solar Mitigation Potential for a Malaysia’s State

The establishment of the National Low Carbon City Master Plan(NLCCM)by Malaysia’s government presents a significant opportunity to minimize carbon emissions at the subnational or local scales,while simultaneously fostering remarkable economic potential.However,the lack of data management and understanding of emissions at the subnational level are hindering effective climate policies and planning to achieve the nationally determined contribution and carbon neutrality goal.There is an urgent need for a subnational emission inventory to understand and manage subnational emissions,particularly that of the energy sector which contribute the biggest to Malaysia’s emission.This research aims to estimate carbon emissions for Selangor state in accordance with the Global Protocol for Community-Scale Greenhouse Gas Emission Inventories(GPC),for stationary energy activities.The study also evaluates the mitigation potential of Floating Solar Photovoltaic(FSPV)proposed for Selangor.It was found that the total stationary energy emission for Selangor for the year 2019 was 18,070.16 ktCO2e,contributed the most by the Manufacturing sub-sector(40%),followed by the Commercial and Institutional sub-sector;with 82%contribution coming from the Scope 2 emission.The highest sub-sector of Scope 1 emissions was contributed by Manufacturing while Scope 2 emissions from the Commercial and Institutional.Additionally,the highest fuel consumed was natural gas,which amounted to 1404.32 ktCO2e(44%)of total emissions.The FSPV assessment showed the potential generation of 2.213 TWh per year,by only utilizing 10%of the identified available ponds and dams in Selangor,equivalent to an emission reduction of 1726.02 ktCO2e,offsetting 11.6%Scope 2 electricity emission.The results from the study can be used to better evaluate existing policies at the sub-national level,discover mitigation opportunities,and guide the creation of future policies.

Cell Evolutionary Algorithm: a New Optimization Method on Ground-State Energy of the Atomic

The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which implements such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be obtained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.

Ground-state energy of beryllium atom with parameter perturbation method

We present a perturbation study of the ground-state energy of the beryllium atom by incorporating double parameters in the atom＇s Hamiltonian. The eigenvalue of the Hamiltonian is then solved with a double-fold perturbation scheme,where the spin-spin interaction of electrons from different shells of the atom is also considered. Calculations show that the obtained ground-state energy is in satisfactory agreement with experiment. It is found that the Coulomb repulsion of the inner-shell electrons enhances the effective nuclear charge seen by the outer-shell electrons, and the shielding effect of the outer-shell electrons to the nucleus is also notable compared with that of the inner-shell electrons.

Modified Atomic Orbital Calculations of Energy of the(2s^(2)^(1)S)Ground-State,the(2p^(2)^(1)D);(3d^(2)^(1)G)and(4f^(2)^(1)I)Doubly Excited States of Helium Isoelectronic Sequence from H-to Ca^(18+)

We report in this paper the ground-state energy 2s^(2)^(1)S and total energies of doubly excited states 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I of the Helium isoelectronic sequence from H-to Ca^(18+).Calculations are performed using the Modified Atomic Orbital Theory(MAOT)in the framework of a variational procedure.The purpose of this study required a mathematical development of the Hamiltonian applied to Slater-type wave function[1]combining with Hylleraas-type wave function[2].The study leads to analytical expressions which are carried out under special MAXIMA computational program.This first proposed MAOT variational procedure,leads to accurate results in good agreement as well as with available other theoretical results than experimental data.In the present work,a new correlated wave function is presented to express analytically the total energies for the 2s21S ground state and each doubly 2p^(2)^(1)D,3d^(2)^(1)D,4f^(2)^(1)I excited states in the He-like systems.The present accurate data may be a useful guideline for future experimental and theoretical studies in the(nI^(2))systems.

Bound State Description of Particles from a Quantum Field Theory of Fermions and Bosons, Compatible with Relativity

Both, the dilemma to find a quantum field theory consistent with Einstein’s law of relativity and the problem to describe existing particles as bound states of matter has been solved by calculating bound state matrix elements from a dual fermion-boson Lagrangian. In this formalism, the fermion binding energies are compensated by boson energies, indicating that particles can be generated out of the vacuum. This yields quantitative solutions for various mesons ω (0.78 GeV) - Υ (9.46 GeV) and all leptons e, μ and τ, with uncertainties in the extracted properties of less than 1‰. For transparency, a Web-page with the address htpps://h2909473.stratoserver.net has been constructed, where all calculations can be run on line and also the underlying fortran source code can be inspected.

Ground-State Energy and Entropy for One-Dimensional Heisenberg Chain with Alternating D-Term

We study the ground-state information of one-dimensional Heisenberg chain with alternating D-term. Given the ground-state phase diagram, the ground-state energy and the entanglement entropy are obtained by tensor-net work algorithm. The phase transition points are shown in the entanglement entropy figure. The results are agreed with the phase diagram.

Structure and analytical potential energy function for the ground state of the BC^x （x=0, -1）

In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

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

Imperfect Channel State Information of AF and DF Energy Harvesting Cooperative Networks

Wireless information and powered transfer networks(WIPT) has recently been implemented in 5th generation wireless networks. In this paper, we consider half-duplex relaying system in which the energy constrained relay node collects energy via radio frequency(RF) signals from the surrounding resources. Regarding energy harvesting protocol, we propose power time switching-based relaying(PTSR) architecture for both amplify-and-forward(AF) and decode-and-forward(DF). Especially, we reveal the analytical expressions of achievable throughput, ergodic capacity and energy-efficient in case of imperfect channel state information(CSI) for both AF and DF network. Through numerical analysis, we analyse the throughput performance, energy-efficient and ergodic capacity for different parameters, including power splitting ratio and energy harvesting time. Moreover, we also depict the performance comparison between AF and DF network with perfect and imperfect CSI. The results in numerical analysis reveal that the result of AF relaying network is less significant than DF relaying network in the various scenarios.

Application of empirical mode decomposition based energy ratio to vortex flowmeter state diagnosis

To improve the measurement performance, a method for diagnosing the state of vortex flowmeter under various flow conditions was presented. The raw sensor signal of the vortex flowmeter was adaptively decomposed into intrinsic mode functions using the empirical mode decomposition approach. Based on the empirical mode decomposition results, the energy of each intrinsic mode function was extracted, and the vortex energy ratio was proposed to analyze how the perturbation in the flow affected the measurement performance of the vortex flowmeter. The relationship between the vortex energy ratio of the signal and the flow condition was established. The results show that the vortex energy ratio is sensitive to the flow condition and ideal for the characterization of the vortex flowmeter signal. Moreover, the vortex energy ratio under normal flow condition is greater than 80%, which can be adopted as an indicator to diagnose the state of a vortex flowmeter.

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.

Development of process energy intensity formula under different state variables

In a production process, the actual energy consumption is greatly affected by the production state. Certain processing operations are classified into six states, including normal production, abnormal production, planned overhaul, unplanned overhaul, transitional period from unplanned overhaul to normal production (referred for short as unplanned transition) and transitional period from planned overhaul to normal production (referred for short as planned transition). The article takes the analysis of relationship between different states of a certain processing operation and corresponding energy consumptions as a startup point to develop a process energy intensity formula with variables of operating rate, yielding rate and operating frequency, etc. This process energy intensity formula can be used to analyze effectively the pattern of impact exerted by different state variables on energy consumption.

Potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.

Energy flow problem solution based on state estimation approaches and smart meter data

Accurate electric energy(EE)measurements and billing estimations in a power system necessitate the development of an energy flow distribution model.This paper summarizes the results of investigations on a new problem related to the determination of EE flow in a power system over time intervals ranging from minutes to years.The problem is referred to as the energy flow problem(EFP).Generally,the grid state and topology may fluctuate over time.An attempt to use instantaneous(not integral)power values obtained from telemetry to solve classical electrical engineering equations leads to significant modeling errors,particularly with topology changes.A promoted EFP model may be suitable in the presence of such topological and state changes.Herein,EE flows are determined using state estimation approaches based on direct EE measurement data in Watt-hours(Volt-ampere reactive-hours)provided by electricity meters.The EFP solution is essential for a broad set of applications,including meter data validation,zero unbalance EE billing,and nontechnical EE loss check.

Surface-mediated iron on porous cobalt oxide with high energy state for efficient water oxidation electrocatalysis

Surface engineering of active materials to generate desired energy state is critical to fabricate high-performance heterogeneous catalysts.However, its realization in a controllable level remains challenging. Using oxygen evolution reaction(OER) as a model reaction, we report a surface-mediated Fe deposition strategy to electronically tailor surface energy states of porous Co_(3)O_(4)(Fe-pCo_(3)O_(4)) for enhanced activity towards OER. The Fe-pCo_(3)O_(4) exhibits a low overpotential of 280 mV to reach an OER current density of 100 mA cm^(-2), and a fast-kinetic behavior with a low Tafel slop of 58.2 mV dec^(-1), outperforming Co_(3)O_(4)-based OER catalysts recently reported and also the noble IrO_(2). The engineered material retains 100% of its original activity after operating at an overpotential of 350 m V for 100 h. A combination of theoretical calculations and experimental results finds out that the surface doped Fe promotes a high energy state and desired coordination environment in the near surface region, which enables optimized OER intermediates binding and favorably changes the rate-determining step.

Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0) +I

The partial potential energy surface of the I ＋ HI →IH ＋ I reaction involving the translational and vibrational motions has been constructed at the QCISD（ T ）//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI^- measured by Neumark.

The Gap Labelling Integrated Density of States for a Quasi Crystal Universe Is Identical to the Observed 4.5 Percent Ordinary Energy Density of the Cosmos

Condense matter methods and mathematical models used in solving problems in solid state physics are transformed to high energy quantum cosmology in order to estimate the magnitude of the missing dark energy of the universe. Looking at the problem from this novel viewpoint was rewarded by a rather unexpected result, namely that the gap labelling method of integrated density of states for three dimensional icosahedral quasicrystals is identical to the previously measured and theoretically concluded ordinary energy density of the universe, namely a mere 4.5 percent of Einstein’s energy density, i.e. E(O) = mc2/22 where E is the energy, m is the mass and c is the speed of light. Consequently we conclude that the missing dark energy density must be E(D) = 1 - E(O) = mc2(21/22) in agreement with all known cosmological measurements and observations. This result could also be interpreted as a strong evidence for the self similarity of the geometry of spacetime, which is an expression of its basic fractal nature.

Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H_(2)O

Full-dimensional adiabatic potential energy surfaces of the electronic ground state X and nine excited states A,I,B,C,D,D',D'',E' and F of H_(2)O molecule are developed at the level of internally contracted multireference configuration interaction with the Davidson correction.The potential energy surfaces are fitted by using Gaussian process regression combining permutation invariant polynomials.With a large selected active space and extra diffuse basis set to describe these Rydberg states,the calculated vertical excited energies and equilibrium geometries are in good agreement with the previous theoretical and experimental values.Compared with the well-investigated photodissociation of the first three low-lying states,both theoretical and experimental studies on higher states are still limited.In this work,we focus on all the three channels of the highly excited state,which are directly involved in the vacuum ultraviolet photodissociation of water.In particular,some conical intersections of D-E',E'-F,A-I and I-C states are clearly illustrated for the first time based on the newly developed potential energy surfaces(PESs).The nonadiabatic dissociation pathways for these excited states are discussed in detail,which may shed light on the photodissociation mechanisms for these highly excited states.

Binding energies of impurity states in strained wurtzite GaN/Al_xGa_(1-x)N heterojunctions with finitely thick potential barriers

Ground state binding energies of donor impurities in a strained wurtzite GaN/AlxGal_xN heterojunction with a po- tential barrier of finite thickness are investigated using a variational approach combined with a numerical computation. The built-in electric field due to the spontaneous and piezoelectric polarization, the strain modification due to the lattice mismatch near the interfaces, and the effects of ternary mixed crystals are all taken into account. It is found that the binding energies by using numerical wave functions are obviously greater than those by using variational wave functions when impurities are located in the channel near the interface of a heterojunction. Nevertheless, the binding energies using the former functions are obviously less than using the later functions when impurities are located in the channel far from an interface. The difference between our numerical method and the previous variational method is huge, showing that the former should be adopted in further work for the relevant problems. The binding energies each as a function of hydrostatic pressure are also calculated. But the change is unobvious in comparison with that obtained by the variational method.