Energy Difference Research Articles

A Hybrid Experimental Modelling Approach to Solar Photovoltaic Cell Temperature Prediction

Solar cell temperature is critical in the determination of solar energy generated by a solar photovoltaic power plant. High temperatures are associated with a reduction in the energy generated and hence prediction of photovoltaic cell temperature is essential in temperature mitigation and solar energy forecasting especially in commercial power plants. The present study focused on the development of a machine learning based predictive model for solar photovoltaic cell temperature prediction in commercial solar photovoltaic power plants. A physical experimental set up was developed to measure solar cell temperature under different weather and other related parameters. Satellite data were also collated for those parameters difficult to measure experimentally and were used to compliment experimental data used in this study. Satellite data used in the study were statistically transformed for each parameter used to mimic experimentally measured data. Statistical approaches were adopted to analyse the influence of both the dependent and independent variables on solar cell temperature. The analysis included multicollinearity and correlation analysis with the aid of heat maps meant to establish the relationships among the independent and dependent variables. Feature selection and dimensionality reduction was also performed to reduce the input variables and maintain relevant data in the modelling process. Parameters with a strong correlation to each other had some of them eliminated in the modelling process. A solar cell temperature predictive model based on selected weather parameters was developed using a machine learning approach (Random Forests), and parameters used were selected from the statistical analysis. The prediction accuracy of the developed model was analysed using the coefficient of determination (R2) and the mean absolute percentage error (MAPE). The results indicated a higher model performance compared to generic models used in cell temperature prediction. The prediction MAPE for the developed model was 0.83 °C while an R2 value of 0.93 was obtained which was indicative of a good model. The developed model was also comparable to other contemporary models developed to predict solar photovoltaic cell temperature. Simulations were also done to determine the annual energy generated with the incorporation of the solar cell temperature prediction model. The results revealed a 3.4% difference in the annual energy generated between a simulation which considered solar cell temperature and that which ignored the solar cell temperature. The study also revealed that this difference is even larger in monetary terms when lifetime energy generation is considered. The present study demonstrated that Random Forests, a machine learning approach to predictive modelling, can handle complex models and can provide models with a higher accuracy compared to statistical modelling approaches. The study recommends the use of solar cell predictive models to improve the accuracy of energy prediction on solar photovoltaic power plants which in turn assists in energy planning and deployment.

Adsorption and dissociation of hydrogen molecules over S-vacancies in a Nb-doped MoS2monolayer.

Motivated by the recent interest in the hydrogen energy, we have carried out a complete study of the catalytic activity of a defective molybdenum disulfide monolayer (MoS2) by means of density functional theory (DFT) calculations. The MoS2 monolayer is characterized by a nonreactive basal plane. In principle, its catalytic activity is concentrated at the edges, but an alternative way to increase such activity is obtained by creating active sites where the molecules can dissociate. These defects can be easily produced experimentally by different techniques. In our study, we have performed an atomic, energetic and electronic analysis of a hydrogen molecule adsorbed on a MoS2 monolayer. In a first step, we have found that the H2 molecule remains physisorbed over both doped-free and Nb-doped MoS2 monolayers, showing that the Nb atom does not increase the poor reactivity of the clean MoS2 layer. 
Interestingly, our energetic results suggest that the vacancies will prefer to be formed close to the Nb atoms in the doped monolayer, but the small energy difference would allow the formation in non-doped like sites. Theoretically, we found out the conditions for the molecular dissociation on a S vacancy. In both cases, with and without Nb, the molecule should rotate from the original perpendicular position to an almost parallel orientation jumping an energetic barrier. After that, the atoms are separated binding to the Mo atoms around the missing S atom. Our ab initio molecular dynamics simulations show that for low pressure conditions (using one single molecule in the system) the H2 prefers to desorb from the vacancy, while for larger pressures (when additional H2 molecules are added to the system) the molecule is finally dissociated on the vacancy. Our long simulations confirm the great stability of the structure with the two H atoms binding to the Mo atoms close to the vacancy. 
Finally, the inclusion of a third (or a fourth) H atom in the vacancy leads to the formation and desorption of a H2 molecule, leaving one (or two) atoms in the vacancy.

Correlations among complex organic molecules around protostars: Effects of physical structure

Complex organic molecules have been observed toward many protostars. Their column density ratios are generally constant across protostellar systems, with some low-level scatter. However, the scatter in the column density ratio of formamide (NH$_2$CHO) to methanol (CH$_3$OH), $N_ NH_2CHO /N_ CH_3OH $, is one of the highest compared to other ratios. The larger scatter for $N_ NH_2CHO /N_ CH_3OH $ (or weak correlation of these two molecules) is sometimes interpreted as evidence of gas-phase formation of NH$_2$CHO. In this work we propose an alternative interpretation in which this scatter is produced by differences in the snowline locations related to differences in binding energies of these species (formamide typically has a $ gtrsim 2000$\,K larger binding energy than methanol) and the small-scale structure of the envelope and the disk system. Therefore, we do not include chemistry in our models in order to isolate the effect of physical factors. We also include CH$_3$CN in our work as a control molecule, as it has a similar binding energy to CH$_3$OH. We used radiative transfer models to calculate the emission from NH$_2$CHO, CH$_3$OH, and CH$_3$CN in protostellar systems with and without disks. The abundances of these species were parameterized in our models, and we fit the calculated emission lines to find the column densities and excitation temperatures of these species, as done in real observations. Given the difference in binding energies of NH$_2$CHO and CH$_3$OH, we find the gas-phase $N_ NH_2CHO /N_ CH_3OH $ needs to be multiplied by a correction factor of approximately ten in order to give the true abundance ratio of these two species in the ices. This factor is much smaller (i.e., $ sim 2$) for $N_ CH_3CN /N_ CH_3OH $ (the control molecule). We find that models with different disk sizes, luminosities, and envelope masses produce a scatter in this correction factor, and hence in $N_ NH_2CHO /N_ CH_3OH $, comparable with that of observations. The scatter in $N_ NH_2CHO /N_ CH_3OH $ is larger than that of $N_ CH_3CN /N_ CH_3OH $ in models consistent with the observations. However, the scatter in the models for $N_ CH_3CN /N_ CH_3OH $ is smaller than observations by a factor of around two, as expected from the similar binding energies of CH$_3$OH and CH$_3$CN pointing to the need for some chemical effects in the gas or ice to explain the observed ratios. We show that the scatter in $N_ NH_2CHO /N_ CH_3OH $ will be lower than previously measured if we correct for the difference in sublimation temperatures of these two species in observations of $ sim 40$ protostellar systems with ALMA. The scatter in $N_ NH_2CHO /N_ CH_3OH $ (or the ratio of any two molecules with a large binding energy difference) can be partially explained by the difference in their binding energies. Correction for this bias makes the scatter in this ratio similar to that in ratios of other complex organics in the observations, making NH$_2$CHO a "normal" molecule. Therefore, we conclude that gas-phase chemistry routes for NH$_2$CHO are not necessary to explain the larger scatter of $N_ NH_2CHO /N_ CH_3OH $ compared with other ratios.

Electron-induced hydrogen desorption from selected polymers (polyacetylene, polyethylene, polystyrene, and polymethyl-methacrylate)

Elastic Peak Electron Spectroscopy, abbreviated as EPES, involves the analysis of the line shape found in the elastic peak. The reduction in the energy of electrons within the elastic peak is a result of energy being transferred to the target atoms, a phenomenon referred to as recoil energy. EPES distinguishes itself among electron spectroscopies by its unique ability to identify hydrogen in polymers and hydrogenated carbon-based materials. This distinctiveness is particularly notable because lighter elements demonstrate more pronounced energy shifts. The detection of hydrogen in polymers entails measuring the energy difference between the positions of the carbon (or carbon+oxygen) elastic peak and the hydrogen elastic peak. This difference tends to increase as the kinetic energy of the incident electrons rises. Concerning hydrogen peak intensity, electron beam-induced damage represents a critical aspect of EPES, as hydrogen desorbs under electron irradiation. In this study, the Monte Carlo method was employed to simulate EPES spectra involving electrons interacting with polyacetylene (C2H2), polyethylene (C2H4), polystyrene (C8H8), and polymethyl-methacrylate (C5H8O2) and to evaluate electron-induced hydrogen desorption from these polymers.

Thermal Equilibrium Between Quinoid/Biradical Forms Enhancing Electrochemical Amphotericity.

Upon dibenzo annulation on Thiele's hydrocarbon (tetraphenyl-p-quinodimethane), the quinoid form and the biradical form adopt quite different geometries, and thus are no longer resonance structures. When these two forms can interconvert rapidly due to the small energy barrier (ΔG≠), the equilibrated mixture contains both forms in a ratio that is determined by the energy difference (ΔGo) between the two forms. For a series of tetrakis[5-(4-methoxyphenyl)-2-thienyl]-substituted derivatives, the more stable quinoid form and the metastable biradical form coexist in solution as an equilibrated mixture due to small ΔG≠ (<15 kcal mol-1) and ΔGo (1-4 kcal mol-1), in which the proportion of the two forms can be regulated by temperature. Since the biradical form can undergo easy two-electron (2e) oxidation to the corresponding dications as well as easy 2e-reduction to the dianions, it exhibits very high electrochemical amphotericity. This character with a record-small span for not only the first oxidation and reduction potentials but also the second those, [E1 sum≈E2 sum=E2 ox-E2 red=ca. 1.4 V], is attained through thermally enhanced conversion to the biradical form from the corresponding quinoid form, the latter of which is less amphoteric due to higher Eox and lower Ered values.

The Interplay between Tunneling and Parity Violation in Chiral Molecules

In this review, the concepts of quantum tunneling and parity violation are introduced in the context of chiral molecules. A particle moving in a double well potential provides a good model to study the behavior of chiral molecules, where the left well and right well represent the L and R enantiomers, respectively. If the model considers the quantum behavior of matter, the concept of quantum tunneling emerges, giving place to stereomutation dynamics between left- and right-handed chiral molecules. Parity-violating interactions, like the electroweak one, can be also considered, making possible the existence of an energy difference between the L and R enantiomers, the so-called parity-violating energy difference (PVED). Here we provide a brief account of some theoretical methods usually employed to calculate this PVED, also commenting on relevant experiments devoted to experimentally detect the aforementioned PVED in chiral molecules. Finally, we comment on some ways of solving the so-called Hund’s paradox, with emphasis on mean-field theory and decoherence.

Superlattice Delineated Fermi Surface Nesting and Electron-Phonon Coupling in CaC6

The superconductivity of CaC6 as a function of pressure and Ca isotopic composition was revisited using DFT calculations on a 2c–double hexagonal superlattice. The introduction of superlattices was motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that showed evidence of superlattice vibrations at low (THz) frequencies. For CaC6, superlattices have previously been invoked to explain the ARPES data. A superlattice along the hexagonal c-axis direction is also illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine-modulated electronic bands. Inspection of the cosine band revealed that the cosine function has a small (meV) energy difference between the bonding and antibonding regions, relative to a midpoint non-bonding energy. Fermi surface nesting was apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identified phonon vectors for the conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. A detailed analysis of this Fermi surface nesting provided accurate estimates of the superconducting gaps for CaC6 with the change in applied pressure. The recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.

Guanidine Hydrochloride-Induced Hepatitis B Virus Capsid Disassembly Hysteresis.

Hepatitis B virus (HBV) displays remarkable self-assembly capabilities that interest the scientific community and biotechnological industries as HBV is leading to an annual mortality of up to 1 million people worldwide (especially in Africa and Southeast Asia). When the ionic strength is increased, hepatitis B virus-like particles (VLPs) can assemble from dimers of the first 149 residues of the HBV capsid protein core assembly domain (Cp149). Using solution small-angle X-ray scattering, we investigated the disassembly of the VLPs by titrating guanidine hydrochloride (GuHCl). Measurements were performed with and without 1 M NaCl, added either before or after titrating GuHCl. Fitting the scattering curves to a linear combination of atomic models of Cp149 dimer (the subunit) and T = 3 and T = 4 icosahedral capsids revealed the mass fraction of the dimer in each structure in all the titration points. Based on the mass fractions, the variation in the dimer-dimer association standard free energy was calculated as a function of added GuHCl, showing a linear relation between the interaction strength and GuHCl concentration. Using the data, we estimated the energy barriers for assembly and disassembly and the critical nucleus size for all of the assembly reactions. Extrapolating the standard free energy to [GuHCl] = 0 showed an evident hysteresis in the assembly process, manifested by differences in the dimer-dimer association standard free energy obtained for the disassembly reactions compared with the equivalent assembly reactions. Similar hysteresis was observed in the energy barriers for assembly and disassembly and the critical nucleus size. The results suggest that above 1.5 M, GuHCl disassembled the capsids by attaching to the protein and adding steric repulsion, thereby weakening the hydrophobic attraction.

Carbon Dioxide Capturing in Temperature/Pressure Swing‐Commercial Processes Using Ionic Liquids

AbstractCapturing carbon dioxide is vital for mitigating global warming and supporting chemical processes. Ionic liquids (ILs) have emerged as promising solvents for CO2 capture. Using ASPEN simulation software, this study explores three specific ILs: [emim][triflate], [bmim][MeSO3], and [bmim][NTf2]. Their selection is based on exploitable differences in energy. The study models CO2 solubility and validates it against published data. It also considers the decomposition of ILs using a more accurate vapor loss model. Simulated equations predict CO2 and IL behavior more accurately than published ASPEN studies, optimizing the process for minimal energy consumption. Commercial considerations and rigorous engineering calculations guide the analysis, encompassing energy and economic factors.

Real-time observation of two distinctive non-thermalized hot electron dynamics at MXene/molecule interfaces

The photoinduced non-thermalized hot electrons at an interface play a pivotal role in determining plasmonic driven chemical events. However, understanding non-thermalized electron dynamics, which precedes electron thermalization (~125 fs), remains a grand challenge. Herein, we simultaneously captured the dynamics of both molecules and non-thermalized electrons in the MXene/molecule complexes by femtosecond time-resolved spectroscopy. The real-time observation allows for distinguishing non-thermalized and thermalized electron responses. Differing from the thermalized electron/heat transfer, our results reveal two non-thermalized electron dynamical pathways: (i) the non-thermalized electrons directly transfer to attached molecules at an interface within 50 fs; (ii) the non-thermalized electrons scatter at the interface within 125 fs, inducing adsorbed molecules heating. These two distinctive pathways are dependent on the irradiating wavelength and the energy difference between MXene and adsorbed molecules. This research sheds light on the fundamental mechanism and opens opportunities in photocatalysis and interfacial heat transfer theory.

Multi-Parameter Analysis of Nanoplastics in Flow: Taking Advantage of High Sensitivity and Time Resolution Enabled by Stimulated Raman Scattering.

Here, we demonstrate the detection of nanoplastics (NPLs) in flow with stimulated Raman scattering (SRS) for the first time. NPLs (plastic particles <1000 nm) have recently been detected in different environmental samples and personal care products. However, their characterization is still an analytical challenge. Multiple parameters, including size, chemical composition, and concentration (particle number and mass), need to be determined. In an earlier paper, online field flow fractionation (FFF)-Raman analysis with optical trapping was shown to be a promising tool for the detection of particles in this size range. SRS, which is based on the enhancement of a vibrational transition by the matching energy difference of two laser beams, would allow for much more sensitive detection and, hence, much shorter acquisition times compared to spontaneous Raman microspectroscopy (RM). Here, we show the applicability of SRS for the flow-based analysis of individual, untrapped NPLs. It was possible to detect polyethylene (PE), polystyrene (PS), and poly(methyl methacrylate) (PMMA) beads with diameters of 100-5000 nm. The high time resolution of 60.5 μs allows us to detect individual signals per particle and to correlate the number of detected particles to the injected mass concentration. Furthermore, due to the high time resolution, optically trapped beads could be distinguished from untrapped beads by their peak shapes. The SRS wavenumber settings add chemical selectivity to the measurement. Whereas optical trapping is necessary for the flow-based detection of particles by spontaneous RM, the current study demonstrates that SRS can detect particles in a flow without trapping. Additionally, the mean particle size could be estimated using the mean width (duration) and intensity of the SRS signals.

Equivalent Enthalpy Model and Log-Mean Enthalpy Difference Method for Heat-Mass Transfer in Cooling Towers

Abstract In industrial processes involving both heat and mass transfer, the enthalpy or total energy difference, not the temperature difference, is a more comprehensive driving-force potential for heat exchanger systems, such as a cooling tower. However, the common practice of current enthalpy methods based on Merkel integral requires numerical integration with implied linear distributions of air enthalpy and water temperature. If the cooling range is relatively small, the outcome of the integration may carry little error. But for a large cooling range and a substantially increased temperature, the error involved may be significant. Like log-mean temperature difference, a log-mean enthalpy difference method may require only the inlet and outlet conditions without prior knowledge of the enthalpy distributions of the fluids within the heat exchanger. The known Berman's enthalpy difference method requires correction factors, which was derived based on the linearization of the interfacial enthalpy and the enthalpy difference between the interfacial moist-air enthalpy and the bulk air enthalpy without underlying interpretation to demonstrate that the method could be broadly used. In this paper, an equivalent enthalpy model is proposed, and the log-mean enthalpy difference is derived without any constraints for broad uses. The derived method is compared with the results of Merkel's method from literature with excellent agreement. Thus, the work in this paper would open the possibility for broad uses of the log-mean enthalpy difference method for many industrial processes involving mass transfer.

Quantitative analysis of blooming artifact caused by calcification based on X-ray energy difference using computed tomography

Blooming artifacts caused by calcifications appearing on computed tomography (CT) images lead to an underestimation of the coronary artery lumen size, and higher X-ray energy levels are suggested to reduce the blooming artifacts with subjective visual assessment. This study aimed to evaluate the effect of higher X-ray energy levels on the quantitative measurement of adjacent pixels affected by calcification using CT images. In this two-part study, CT images were acquired from dual-energy CT scanners by changing the X-ray energy levels such as kilovoltage peak (kVp) and kilo-electron volts (keV). Adjacent pixels affected by calcification were measured using the brightened length, excluding the actual calcified length, as determined by the full width at third maximum. In a separate clinical study, the adjacent affected pixels associated with 23 calcifications across 10 patients were measured using the same method as that used in the phantom study. Phantom and clinical studies showed that the change in kVp (field of view [FOV] 300 mm: p = 0.167, 0.494, and 0.861 for vendors 1, 2, and 3, respectively) and keV levels (p = 0.178 for vendor 2) failed to reduce the adjacent pixels affected by calcification, respectively. Moreover, the change in keV levels showed different aspects of adjacent pixels affected by calcification in the phantom study (FOV 300 mm: no significant difference [p = 0.191], increase [p < 0.001], and decrease [p < 0.001] for vendors 1, 2, and 3, respectively). Quantitative measurements revealed no significant relationship between higher X-ray energy levels and the adjacent pixels affected by calcification.

Heterogeneous nucleation of polyethylene crystals on binary hexagonal nanoplatelets

AbstractCrystal nucleating agents offer an effective strategy for controlling the morphology, dimensional stability and rate of solidification of polymers during processing. Molecular dynamics (MD) simulation can shed light on nucleation behavior at the nanoscopic length and time scales over which nucleation occurs. In this work, crystal nucleation of a polyethylene oligomer, n-pentacontane, on three graphene-like substrates, hexagonal boron nitride (hBN), molybdenum disulfide (MoS2), and tungsten disulfide (WS2), was simulated, and the thermodynamic efficiencies of these substrates as nucleating agents were determined. Experimental measurements of heterogeneous nucleation of a high-density polyethylene on nanoparticles of these three graphene-like materials were performed using the method of dispersed microdroplets in an immiscible polystyrene matrix. Qualitative agreement between simulations and experiments was observed for trends in nucleation rate, J, and interfacial free energy difference, Δσ, with $$J_{\text{hBN}} &gt; J_{\text{MoS}_{2}} &gt; J_{\text{WS}_{2}}$$ J hBN &gt; J MoS 2 &gt; J WS 2 . The simulations are then used to gain additional insight into the mechanisms of nucleation. Epitaxy is confirmed in all systems, with small mismatches in lattice spacing being accommodated by strain in the oligomer crystal. However, epitaxy alone is insufficient to explain the observed trends. The strength of interaction between the nucleating agent and the polyethylene oligomer is found to be the strongest predictor of nucleating agent efficiency. The strength of interaction is in turn related to the density of interaction sites at the interface: hBN has the highest density, and thus the fastest nucleation rate.

Volume-based enteral feeding for ward patients with acute neurological conditions: a pilot prospective cohort study.

Patients requiring enteral nutrition (EN) after neurological insults experience feeding interruptions, contributing to inadequate nutrition delivery. This prospective cohort study investigated if volume-based enteral feeding (VBF) improved the delivery of prescribed EN volume in ward patients with acute neurological conditions. Over two sequential periods, the usual care group received standard continuous rate-based feeding, and the intervention group received VBF with bi-daily EN rate adjustments to achieve target daily volume. The primary outcome was percentage of prescribed daily EN formula volume delivered. Differences in energy and protein provision, weight, malnutrition and safety were explored. An evaluation survey captured nurse acceptability of the protocol. The intervention group (n = 32) achieved greater median interquartile range (IQR) EN adequacy of prescribed volume at 92% (88-97) compared to 67% (54-78) for usual care (n = 35) (p < 0.001). VBF compared to rate-based feeding resulted in patients receiving more kilojoules (131 [121-138] kJ/kg vs. 84 [64-99] kJ/kg; p < 0.001) and protein (1.3 [1.2-1.5] g/kg vs. 0.9 [0.6-1.1] g/kg; p < 0.001). There were no differences in gastrointestinal intolerance between groups. Compliance to the VBF protocol was 90%, and 78% of staff reported high confidence using the protocol. The intervention group had less median weight loss at discharge (-1.4 [0.1 to -4.3] kg) than usual care (-3.6 [-1.3 to 8.4] kg; p < 0.011), but no differences in malnutrition status were observed. A VBF protocol delivered greater EN volume, energy and protein following neurological injury. The VBF protocol was feasible with high acceptability from nursing staff.

Origin and Nucleation Kinetics of Transcrystalline Layer in Bamboo fiber@nano‐TiO2/Polypropylene Composite

AbstractHerein origin and nucleation kinetics of transcrystalline layer (TCL) in bamboo fiber deposited with nano‐TiO2 (BF@TiO2)/polypropylene (PP) composite is studied. Firstly, the surface morphology, roughness, and energy, as well as crystalline structure (e. g., crystal face indices (hkl)) of BF@TiO2 are analyzed to clarify the origin of TCL in the composite. Subsequently, the nucleation kinetics of TCL in BF@TiO2/PP composite at different crystallization temperatures (Tc) are investigated through polarized optical microscopy. The results find that the surface roughness and energy of BF@TiO2 increase by 47.55 % and 2.41 % compared with untreated BF, respectively. Interestingly, the mismatch rates (MRs) of hkl(BF) vs. hkl(PP) are &gt;320 %. In comparison, the MRs of (101)(BF@TiO2)TiO2 vs. (hkl)(PP) are dramatically decreased to &lt;25 %, suggesting a similar crystal plane between BF@TiO2 and PP matrix. These results indicate that the TCL formation in the composite is more facile in BF@TiO2 than in the untreated BF. During isothermal crystallization, the nucleation and spherulite growth rates decrease as the Tc increases. The interface free energy difference (▵σ) between BF@TiO2 and PP is calculated based on the heterogeneous nucleation theory. The ▵σ is 1.54±0.11 J cm−2, highlighting that the BF@TiO2 strongly induces the PP nucleation.

Fabrication of Al doped α-GaOOH nanorod arrays on FTO for self-powered photoelectrochemical solar-blind UV photodetectors

Al doped α-GaOOH nanorod arrays were grown on FTO via hydrothermal processes by using gallium nitrate and aluminum nitrate mixed aqueous solutions with fixed 1:1 mole ratio as precursors. With increasing the gallium nitrate precursor concentrations, the Ga/Al atom ratios in nanorod arrays increase from 0.36 to 2.08, and the length becomes much longer from 650 nm to 1.04 μm. According to the binding energy difference between Ga 2p3/2 core level and its background in x-ray photoelectron spectroscopy, the bandgap is estimated to be around 5.3 ± 0.2 eV. Al doped α-GaOOH nanorod array/FTO photoelectrochemical photodetectors show enhanced self-powered solar-blind UV photodetection properties, with the decrease of Ga precursor concentrations. The maximum responsivity at 255 nm is 0.09 mA W−1, and the fastest response time can reach 0.05 s. The improved photoresponse speed is ascribed from much shorter transportation route, accelerated carrier recombination by recombination centers, and smaller charge transfer resistance at the α-GaOOH/electrolyte interface with decreasing the gallium nitrate precursor concentrations. The stability and responsivity should be further improved. Nevertheless, this work firstly demonstrates the realization of self-powered solar-blind UV photodetection for α-GaOOH nanorod arrays on FTO via Al doping.

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Abstract Austenitic steels are recognized as excellent structural materials for pressurized water reactors (PWRs) due to their outstanding mechanical properties and radiation resistance. However, compared to the widely studied FeCrNi series of steels, little is known about the radiation resistance of FeCrNiMn steel. In this study, the generation and evolution of radiation-induced defects in FeCrNiMn steel were investigated by molecular dynamics (MD) simulations. The results showed that more defect atoms were produced in the thermal spike stage, but fewer defects survived at the end of the cascades in FeCrNiMn compared to pure Fe. Point defect properties were analyzed by molecular static (MS), and the formation energies of defects in FeCrNiMn were lower than those of pure Fe, while the migration energies were higher. Compared to FeCrNi, FeCrNiMn had smaller migration energies and a larger overlap of vacancy and interstitial migration energies. The low vacancy formation energies and widely overlapping migration energies suggested that the number of point defects in the thermal spike stage was higher, but the possibility of recombination was greater. Additionally, Mn exhibited the smallest interstitial formation energy and migration energy. The difference in defect migration energies revealed that vacancy and interstitial defects migrate through different alloy constituent elements. This study revealed the underlying mechanism for the excellent irradiation resistance of FeCrNiMn.

Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning.

Conformational dynamics play a crucial role in determining the behavior of the biomolecules. Polarizable force fields, such as AMOEBA, can accurately capture electrostatic interactions underlying the conformational space. However, applying a polarizable force field in molecular dynamics (MD) simulations can be computationally expensive, especially in studying long-time-scale dynamics. To overcome this challenge, we incorporated the AMOEBA potential with Milestoning, an enhanced sampling method in this work. This integration allows us to efficiently sample the rare and important conformational states of a biomolecule by using many short and independent molecular dynamics trajectories with the AMOEBA force field. We applied this method to investigate the conformational dynamics of alanine dipeptide, DNA, and RNA A-B form conversion. Well-converged thermodynamic and kinetic properties were obtained, including the free energy difference, mean first passage time, and critical transitions between states. Our results demonstrate the power of integrating polarizable force fields with enhanced sampling methods in quantifying the thermodynamic and kinetic properties of biomolecules at the atomic level.

Magic in generalized Rokhsar-Kivelson wavefunctions

Magic is a property of a quantum state that characterizes its deviation from a stabilizer state, serving as a useful resource for achieving universal quantum computation e.g., within schemes that use Clifford operations. In this work, we study magic, as quantified by the stabilizer Renyi entropy, in a class of models known as generalized Rokhsar-Kivelson systems, i.e., Hamiltonians that allow a stochastic matrix form (SMF) decomposition. The ground state wavefunctions of these systems can be written explicitly throughout their phase diagram, and their properties can be related to associated classical statistical mechanics problems, thereby allowing powerful analytical and numerical approaches that are not usually available in conventional quantum many body settings. As a result, we are able to express the SRE in terms of wave function coefficients that can be understood as a free energy difference of related classical problems. We apply this insight to a range of quantum many body SMF Hamiltonians, which affords us to study numerically the SRE of large high-dimensional systems, and in some cases to obtain analytical results. We observe that the behaviour of the SRE is relatively featureless across quantum phase transitions in these systems, although it is indeed singular (in its first or higher order derivative, depending on the nature of the transition). On the contrary, we find that the maximum of the SRE generically occurs at a cusp away from the quantum critical point, where the derivative suddenly changes sign. Furthermore, we compare the SRE and the logarithm of overlaps with specific stabilizer states, asymptotically realised in the ground state phase diagrams of these systems. We find that they display strikingly similar behaviors, which in turn establish rigorous bounds on the min-relative entropy of magic.