Temperature Dependence Of Potential Research Articles

Exploring the effect of strong electronic correlations in Seebeck Coefficient of the NdCoO3 compound : Using experimental and DFT+U approach

The presence of complexity in the electronic structure of strongly correlated electron system NdCoO3 (NCO) have sparked interest in the investigation of its physical properties. Here, we study the Seebeck coefficient (α) of NCO by using the combined experimental and DFT+U based methods. The experimentally measured Seebeck coefficient is found to be ∼444 μ V/K at 300 K, which decreases to 109.8 μ V/K at 600 K. In order to understand the measured Seebeck coefficient, we have calculated the PDOS and band structure of the NCO. Furthermore, the calculated occupancy of 6.4 for Co 3d orbitals and presence of large unoccupied O 2p states indicate the covalent nature of the bonding. Apart from this, the maximum effective mass is found to be 36.75 (28.13) me for the spin-up (dn) channel in conduction band indicates the n-type behaviour of the compound in contrast to our experimentally observed p-type behaviour. While, the calculated Seebeck coefficient at the temperature-dependent chemical potential (μ) at 300 K shows the p-type behaviour of the compound. Fairly good agreement is seen between the calculated and measured values of α at U ff = 5.5 eV and U dd = 2.7 eV. The maximum power factor (PF) is found to be 47.6 (114.4)×1014 μW K −2cm−1 s −1 at 1100 K, which corresponds to p (n)-type doping of ∼1.4 (0.7)×1021 cm−3. This study suggests the importance of strong on-site electron correlation in understanding the thermoelectric property of the compound

Prognostic analysis of thermal interface material effects on anisotropic heat transfer characteristics and state of health of a 21700 cylindrical lithium-ion battery module

In this study, a semi-empirical computational heat transfer model has been developed to simulate anisotropic thermal characteristics in nickel-rich rechargeable 21700 lithium-ion battery modules with thermal interface materials. A set of conservation equations were developed and numerically solved using a finite-volume-based computational fluid dynamics technique. Experimental measurements of direct current internal resistance, temperature-dependent open circuit potential, and electrochemical impedance were conducted to obtain thermal and electrical data prior to the development of battery heat generation and performance aging models. Detailed reversible and irreversible heat generation rates in battery modeling could be fully addressed and evaluated from the experimental data for post-extensive numerical analysis. After validating the developed battery models against measured experimental data, further numerical analyses were performed to evaluate the effect of thermal interface materials on the battery module temperatures and the state of health. Numerical results showed that the cooling performance of the battery module was improved by reducing interfacial thermal contact resistances after the thermal interfacing application. Moreover, it was found that the parallel thermal conductivity of the interfacing materials to bottom cooling channels is primarily related to the uniform temperature distribution of the battery module, whereas the vertical thermal conductivity is rather associated with maximum temperature. These features are clearly apparent with increased coolant flow rate and thermal interfacing thickness. Lastly, the state of health of the battery module can be enhanced with improved temperature uniformity and decreased maximum temperature of the module when the thermal interfacing materials are employed.

Adsorption behavior of benzene on clay mineral surfaces at different temperatures and air humidity based on molecular simulation

Benzene poses a severe threat to human health due to its prevalence and carcinogenicity. The adsorption behavior of benzene on clay mineral surfaces is significant to its migration and retention in soils. Therefore, it is crucial to understand the mechanism of benzene adsorption behavior under different environmental conditions. In this study, a series of Grand Monte Carlo (GCMC) simulations were performed to obtain benzene isotherms on clay under various temperatures and air humidity. The adsorption mechanisms were investigated via analysis of the distribution of interaction energy, density, and orientation of adsorbed benzene and water. Results show that benzene form multiple layers on mineral surfaces, and surfaces have a great impact on the first layer of adsorbed benzene. The impedance effect of temperature on benzene adsorption is attributed to the temperature-dependent chemical potential of benzene, but not the interaction between benzene and surfaces, which is slightly temperature-reliant. Humidity shows different inhibition effects on benzene adsorption due to different surface hydration behavior and competitive adsorption between water and benzene. Benzene tends to be adsorbed on hollow sites on kaolinite surfaces, which is the same as water. The surface cations on montmorillonite and mica are significant to benzene and water adsorption, and their density distribution causes different competitive adsorption behavior.

Two-channel thermal transport and scattering channel of high-temperature phase SnSe using temperature-dependent effective potential

To resolve the imaginary phonon frequency of high-temperature phase SnSe (853 K) caused by ground-state theory, the temperature-dependent effective potential (TDEP) method is used to evaluate the temperature-dependent interatomic force constants (IFCs). Based on the Boltzmann transport equation, both two-channel transport and scattering channel are studied using the temperature-dependent IFCs. Considering three-phonon and four-phonon scattering, the particle-like thermal conductivity along the xx axis, yy axis, and zz axis is 0.66, 0.34, and 0.61 W/mK, respectively. For glass-like thermal conductivity, the value along the xx axis, yy axis, zz axis are 0.0777, 0.0316, and 0.0791 W/mK, respectively. For the three-phonon scattering channel, the scattering channels of X + O/A→O and X→O+O/A play a major role. For four-phonon scattering channel, the major scattering channels are X + O+A→O, X + A+A→O, X + O-O/A→A, X + A-O→A, X-O/A-O/A→O, X-O-A→A. By utilizing the crystal orbital Hamilton population (COHP) analysis, the low lattice thermal conductivity is attributed to the weak chemical bonds from anti-bonding orbitals between Se4p and Sn5s states. This work provides new insight into the physical mechanisms for thermal transport of high-temperature phase SnSe with strong anharmonic effects.

Temperature gradient focusing of bio-analyte in a microfluidic channel dealing with non-Newtonian electrolyte considering temperature-dependent zeta potential.

Temperature gradient focusing (TGF) relies on establishing a precise balance between the electrophoretic motility of a target analyte and the advective flow of the background electrolyte (BGE) to locally concentrate the analyte in a microfluidic configuration. This paper presents a finite-element-based numerical analysis where the coupled electric field and the transport equations are solved to describe the effects of the shear-dependent apparent viscosity of a non-Newtonian BGE on the localized concentration buildup of a charged bio-sample inside a microchannel by TGF via Joule heating. Effects of the temperature-dependent nature of the wall zeta potential and the flow behavior index (n) of BGE on the flow, thermal, and species concentration profiles inside the microchannel have been investigated. Study using a fluorescein-Na analyte sample shows that the maximum normalized analyte concentration (Cmax /C0 ) reduces as the zeta potential increases linearly with temperature. The maximum concentration enhancement is achieved when the BGE displays the Newtonian rheology. For example, Cmax /C0 increases 134- to 280-fold when n is increased from 0.8 to 1 (pseudoplastic regime) and again reduces to 190-fold when n increases further from 1 to 1.2 (dilatant regime).

Biomass-Derived Sustainable Electrode Material for Low-Grade Heat Harvesting.

The ever-increasing energy demand and global warming caused by fossil fuels push for the exploration of sustainable and eco-friendly energy sources. Waste thermal energy has been considered as one of the promising candidates for sustainable power generation as it is abundantly available everywhere in our daily lives. Recently, thermo-electrochemical cells based on the temperature-dependent redox potential have been intensely studied for efficiently harnessing low-grade waste heat. Despite considerable progress in improving thermocell performance, no attempt was made to develop electrode materials from renewable precursors. In this work, we report the synthesis of a porous carbon electrode from mandarin peel waste through carbonization and activation processes. The influence of carbonization temperature and activating agent/carbon precursor ratio on the performance of thermocell was studied to optimize the microstructure and elemental composition of electrode materials. Due to its well-developed pore structure and nitrogen doping, the mandarin peel-derived electrodes carbonized at 800 °C delivered the maximum power density. The areal power density (P) of 193.4 mW m-2 and P/(ΔT)2 of 0.236 mW m-2 K-2 were achieved at ΔT of 28.6 K. However, KOH-activated electrodes showed no performance enhancement regardless of activating agent/carbon precursor ratio. The electrode material developed here worked well under different temperature differences, proving its feasibility in harvesting electrical energy from various types of waste heat sources.

Thermochemical process and compact apparatus for concentrating oxygen in extraterrestrial atmospheres: a feasibility study

The Martian atmosphere contains 0.16% oxygen, which is an example of an in-situ resource that can be used as precursor or oxidant for propellants, for life support systems and potentially for scientific experiments. Thus, the present work is related to the invention of a process to concentrate oxygen in the oxygen-deficient extraterrestrial atmosphere by means of a thermochemical process and the determination of a suitable best-case apparatus design to carry out the process. The perovskite oxygen pumping (POP) system uses the underlying chemical process, which is based on the temperature-dependent chemical potential of oxygen on multivalent metal oxide, to release and absorb oxygen in response to temperature swings. The primary goal of this work is therefore to identify suitable materials for the oxygen pumping system and to optimize the oxidation–reduction temperature and time, required to operate the system, to produce 2.25 kg of oxygen per hour under the Martian most-extreme environmental conditions and based on the thermochemical process concept. Radioactive materials such as 244Cm, 238Pu and 90Sr are analyzed as a heating source for the operation of the POP system, and critical aspects of the technology as well as weaknesses and uncertainties related to the operational concept are identified.

Doping as a tuning mechanism for magnetothermoelectric effects to improve zT in polycrystalline NbP

Weyl semimetals combine topological and semimetallic effects, making them candidates for interesting and effective thermoelectric transport properties. Here, we present experimental results on polycrystalline NbP, demonstrating the simultaneous existence of a large Nernst effect and a large magneto-Seebeck effect, which is typically not observed in a single material at the same temperature. We compare transport results from two polycrystalline samples of NbP with previously published work, observing a shift in the temperature at which the maximum Nernst and magneto-Seebeck thermopowers occur, while still maintaining thermopowers of similar magnitude. Theoretical modeling shows how doping strongly alters both the Seebeck and Nernst magnetothermopowers by shifting the temperature-dependent chemical potential, and the corresponding calculations provide a consistent interpretation of our results. Thus, we offer doping as a tuning mechanism for shifting magnetothermoelectric effects to temperatures appropriate for device applications, improving $zT$ at desirable operating temperatures. Furthermore, the simultaneous presence of both a large Nernst and magneto-Seebeck thermopower is uncommon and offers unique device advantages if the thermopowers are used additively. Here, we also propose a unique thermoelectric device that would collectively harness the large Nernst and magneto-Seebeck thermopowers to greatly enhance the output and $zT$ of conventional thermoelectric devices.

Quantum states in disordered media. II. Spatial charge carrier distribution

The space- and temperature-dependent electron distribution $n(\mathbf r,T)$ is essential for the theoretical description of the opto-electronic properties of disordered semiconductors. We present two powerful techniques to access $n(\mathbf r,T)$ without solving the Schr\"odinger equation. First, we derive the density for non-degenerate electrons by applying the Hamiltonian recursively to random wave functions (RWF). Second, we obtain a temperature-dependent effective potential from the application of a universal low-pass filter (ULF) to the random potential acting on the charge carriers in disordered media. Thereby, the full quantum-mechanical problem is reduced to the quasi-classical description of $n(\mathbf r,T)$ in an effective potential. We numerically verify both approaches by comparison with the exact quantum-mechanical solution. Both approaches prove superior to the widely used localization landscape theory (LLT) when we compare our approximate results for the charge carrier density and mobility at elevated temperatures obtained by RWF, ULF, and LLT with those from the exact solution of the Schr\"odinger equation.

Full Temperature-Dependent Potential and Anharmonicity in Metallic Hydrogen: Colossal NQE and the Consequences

The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in the original TDEP at low temperature. The new method is applied to solid metallic hydrogen at high pressure. A colossal nuclear quantum effect (NQE) and subsequent anharmonicity are discovered, which not only leads to unexpectedly large drift of protons, but also slows down the convergence rate substantially when computing the phonon dispersions. By employing direct ab initio path integral molecular dynamics simulations as the benchmark, a possible breakdown of phonon picture in metallic hydrogen due to colossal NQE is indicated, implying novel lattice dynamical phenomena might exist. Inspired by this observation, a general theoretical formalism for quantum lattice dynamics beyond phonon is sketched, with the main features being discussed.

Dissociation cross sections of large-momentum charmonia with light mesons in hadronic matter

Momenta of charmonia created in Pb-Pb collisions at the Large Hadron Collider are so large that three or more mesons may be produced when the charmonia collide with light mesons in hadronic matter. We study the meson-charmonium collision in a mechanism where the collision produces two quarks and two antiquarks, the charm quark then fragmenting into charmed mesons, and the other three constituents as well as quarks and antiquarks created from vacuum give rise to two or more mesons. The absolute square of the transition amplitude for the production of two quarks and two antiquarks is derived from the $S$-matrix element, and cross-section formulas are derived from the absolute square of the transition amplitude and charm-quark fragmentation functions. With a temperature-dependent quark potential, we calculate unpolarized cross sections for inclusive $D^+$, $D^0$, $D^+_s$, or $D^{*+}$ production in scattering of charmonia by $\pi$, $\rho$, $K$, or $K^\ast$ mesons. At low center-of-mass energies of the charmonium and the light meson, the cross sections are very small. At high energies the cross sections have obvious temperature dependence, and are comparable to peak cross sections of two-to-two meson-charmonium reactions.

Clonal thermal preferences affect the strength of the temperature-size rule

The issue of trade-offs among traits is of special interest in evolutionary ecology. We hypothesized that the temperature-size rule (TSR) may be affected by the level of thermal specialization and that this pattern may be traded off with the temperature-dependent potential for population growth rate. We used six parthenogenetic rotifer clones previously exposed to different thermal conditions. We tested hypotheses on the relationships between (i) thermal acclimation and clone body size, (ii) thermal preference and fitness, and (iii) thermal specialization and strength of the TSR (the slope of response). Positive verification of (i) makes it justifiable to refer the other investigated traits as thermal preference. Addressing the issues (ii) and (iii) is our pioneering contribution to the question of whether the strength of the size-to-temperature response differs across life strategies. Interclonal differences in female body size were examined in common garden conditions at 25 °C. We estimated the population growth rate and strength (= slope) of the size-to-temperature response across four thermal regimes: 15, 20, 25, and 30 °C. Thermal acclimation of the clones was related to body size, with clones acclimated to higher temperatures being smaller. Warm-acclimated clones had a narrower thermal range (= were more specialized). The TSR was stronger in rotifers acclimated to intermediate thermal conditions than in specialists.

Temperature-dependent potential for the molecular dynamics of the superionic conductor β-PbF2

Molecular dynamic (MD) calculations were performed to investigate the thermodynamic and structural properties of lead fluoride (PbF2) by using a proposed inter-ionic temperature-dependent potential. This potential allows calculating with high precision the linear thermal expansivity and the lattice parameter as a temperature function. In addition, the potential can be represented as a sum of two contributions, a temperature-independent potential added to another temperature-dependent potential, considered last as a correction justified by the one-dimensional Newtonian quantum equation. Two fitting regions were considered, the first region from 300 to 700 K and the other one from 700 to 900 K. These regions arise naturally due to the smooth and continuous transition that PbF2 undergoes until it reaches the superionic state and, allows us to model with high precision the anomaly in the dependence of the lattice parameter with the temperature of this material, a feature that until now under the molecular dynamic method has not been studied. These results are all in good agreement with the experimental measurements.

Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser

Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to construct an interatomic potential that is dependent on the electron temperature. This method is applied to copper, and its validity is demonstrated by comparison of several physical properties, such as the energy–volume curve, phonon dispersion, electronic heat capacity, ablation threshold, and mean square displacement of atoms, with those of finite-temperature density functional theory.

Predictions of \(\alpha \)-decay Half-lives for Neutron-deficient Nuclei with the Aid of Artificial Neural Network

In recent years, artificial neural network (ANN) has been successfully applied in nuclear physics and some other areas of physics. This study begins with the calculations of {\alpha}-decay half-lives for some neutron-deficient nuclei using Coulomb and proximity potential model (CPPM), temperature dependent Coulomb and proximity potential model (CPPMT), Royer empirical formula, new Ren B (NRB) formula, and a trained artificial neural network model (TANN ). By comparison with experimental values, the ANN model is found to give very good descriptions of the half-lives of the neutron-deficient nuclei. Moreover CPPMT is found to perform better than CPPM, indicating the importance of employing temperature-dependent nuclear potential. Furthermore, to predict the {\alpha}-decay half-lives of unmeasured neutron-deficient nuclei, another ANN algorithm is trained to predict the Q {\alpha} values. The results of the Q {\alpha} predictions are compared with the Weizs\"acker-Skyrme-4+RBF (WS4+RBF) formula. The half-lives of unmeasured neutron-deficient nuclei are then predicted using CPPM, CPPMT, Royer, NRB, and TANN , with Q{\alpha} values predicted by ANN as inputs. This study concludes that half-lives of {\alpha}-decay from neutron-deficient nuclei can successfully be predicted using ANN, and this can contribute to the determination of nuclei at the driplines.

Northeast Arctic Cod and Prey Match-Mismatch in a High-Latitude Spring-Bloom System

By combining an ocean model, a nutrient-phytoplankton-zooplankton-detritus-model and an individual-based model for early life stages of Northeast Arctic cod we systematically investigate food limitations and growth performance for individual cod larvae drifting along the Norwegian coast from spawning grounds toward nursery areas in the Barents Sea. We hypothesize that there is food shortage for larvae spawned early and late in the 2-monthlong spawning period, and to a larger degree to the north and south of the main spawning grounds in the Lofoten. Model results for three contrasting years (1995, 2001, and 2002) show that spawning early in the season at spawning grounds in the Lofoten and farther north is favorable for larval growth close to their size- and temperature-dependent potential. Still, both early and late spawned larvae experience slower growth than individuals originating closer to the time of peak spawning late March/early April. The reasons are low temperatures and shortage in suitable prey, respectively, and this occurs more frequent in areas of strong currents about 1–2 months post hatching. In particular, late spawned larvae grow relatively slow despite higher temperatures later in the season because they are outgrown by their preferred prey.

Expansive Growth vs. pH Reflects a Poisson Point Process of Binding/Unbinding Events in Plant Cell Walls

The paramount role of mathrm{pH} and temperature left(Tright) in the expansive growth of a plant coleoptile/hypocotyl non-meristematic zone or plant and fungal cells was examined within the framework of the underlying chemical bond statistics in order to reproduce an experimental plot of growth vs. mathrm{pH}. Here, according to the definition, mathrm{pH}=mathrm{pH}left({mu }_{{mathrm{H}}^{+}}left(Tright), Tright) is considered as a function of the chemical potential of the H+ (hydronium) ions ({mu }_{{mathrm{H}}^{+}}), as well as an implicit and explicit function of T. The derivation of the mathrm{pH} and T dependent expansive growth distribution from the Poisson statistics of the “tethers” that reproduce the chemical bonds between microfibrils was determined. The probability distribution for the attachment/detachment/reattachment events of the tethers that are connected to the microfibrils in the elongation zone was obtained. The two distinct but interrelated modes of the expansive growth, which are known as “acid growth” and “auxin growth” were distinguished in the analytic model, while the acid growth hypothesis was verified and confirmed at the semi-empirical and microscopic levels for the first time. Moreover, further perspectives, in which the macroscopic variables left(P, V, Tright) with P standing for the turgor pressure and V for the cell volume, and the microscopic variables, {E}^{{varvec{d}},{varvec{r}}}, which represent the binding energies of the detachment/reattachment events at the expense of ATP energy, and {mu }_{{mathrm{H}}^{+}} can occur simultaneously, were identified. With a few assumptions that are partly based on experimental data it was possible to synthesise a link between the microscopic, explicit statistical explanation of bond dynamics and the macroscopic rheological properties of the cell wall at a given mathrm{pH} and temperature. A statistical description that predicted the importance of mathrm{pH} and temperature-dependent chemical potential of the H+ ions in microscopic events that result in growth would be supposedly applicable across scales.

Impact of anharmonic effects on two phases of VO2 thin-film phase transition materials

Vanadium dioxide (VO2) is a strong correlation material, which can undergo transition from the monoclinic phase to the rutile phase near 340 K at ambient pressure. This phase transition can be controlled by extreme changes of optical, electrical and thermodynamic properties, and thus VO2 film possesses various potential device applications. Physically, lattice dynamics play a critical role in the investigation of the phase mechanism and properties of VO2. Given that widely adopted methods such as the density-functional perturbation theory and the quasiharmonic approximation (QHA) are typically only suitable to calculate the VO2 monoclinic phase, in this work we employ the temperature-dependent effective potential (TDEP) method to calculate the phonon properties of the two phases of VO2 by considering the anharmonicity of the lattice vibrations. Assisted by the experimental data, a resistance–temperature phase diagram has been constructed. The results show that the monoclinic phase is unstable because of the existence of the imaginary frequency. Compared with the thermal expansion, calculated by the QHA and TDEP methods, it is demonstrated that the TDEP method is reliable for the stable rutile phase, in which the imaginary frequency disappears. Simultaneously, it is shown that the calculated Gibbs free energy of VO2 agrees with the experimental results. Our work provides robust evidence tthat the anharmonicity in the lattice dynamics of VO2 cannot be ignored.

Rotational Dynamics of an Amphidynamic Zirconium Metal-Organic Framework Determined by Dielectric Spectroscopy.

A zirconium metal-organic framework with a difluorophenylene rotator bearing a permanent electric dipole of ∼3.2 D was synthesized, and its rotational motion was analyzed by temperature- and frequency-dependent broadband dielectric spectroscopy. While solid-state NMR confirms fast rotation qualitatively, the dissipation factors measured between 113 and 153 K suggested an activation energy Ea = 2.6 kcal/mol, but deviations from a single Debye relaxation suggested a dynamic process that cannot be accounted for by a well-defined potential with a single activation barrier. The dynamic heterogeneity of the dipolar rotor was confirmed by analysis in terms of a Cole-Cole relaxation, which suggested a mean barrier of ∼1.9 kcal/mol, with a heterogeneity that decreases as temperature increases. Based on the single-crystal structure, we propose that the kinetic heterogeneity results from a temperature-dependent potential where rotation motion is mediated by the escape of the rotator from an energy well created by a double Ph-H···F-Ph hydrogen bond.

Thermal neutron scattering measurements and modeling of yttrium-hydrides for high temperature moderator applications

Thermal neutron scattering measurements of yttrium hydride from 5 to 1,200 K were conducted to determine the change in inelastic scattering as a function of temperature and to probe for anharmonic effects. Additionally, measurements on samples of YHx from x = 1.62 to 1.90 were done to determine the effects of varying hydrogen concentration on the inelastic spectra. Changes in temperature affected the inelastic spectra in unanticipated ways, indicating that there are anharmonic effects, whereas hydrogen concentration did not significantly affect the inelastic spectra. These measurements were compared against the ENDF/B-VIII.0 thermal scattering files of YH2, as well as new thermal scattering files created by using the stochastic temperature-dependent effective potential (s-TDEP). Both libraries were found to be in good agreement with the experimental data at lower temperatures. At higher temperatures, the s-TDEP method is better at predicting the experimentally observed softening of phonon modes in acoustic and optical regions.