一个自组织过程的演示实验及其在大学物理教学中的作用

实现了置于强电场下介质中的金属小球在一定条件下自组织演化过程,观察了实验中金属小球的各种运动行为.分析认为,系统自发地从无序向有序状态演化是由于此开放系统从外界取得的负熵流的绝对值大于系统内部的熵增加,系统的总熵减小所致.最后说明了此演示实验不仅可以使学生观察到有趣的电学现象,而且有助于使学生对热学有一个相对完整的认识...     

Comparison of magnetocaloric properties of the Mn2−xFexP0.5As0.5 (x = 1.0 and 0.7) compounds

The Mn_2−xFe_xP_0.5As_0.5 compounds (x = 0.7 and 1.0) studied exhibit the magnetic phase transitions, which are accompanied by a magnetic entropy change. For x = 1 the PM–FM transition is of the first order one with a weak (2–3 K) thermal hysteresis in the vicinity of T_C = 275 K. The Mn_1.3Fe_0.7P_0.5As_0.5 compound possesses two magnetic transitions: the second-order PM–FM transition at T_C = 190 K, followed by the FM–AFM transition at T_N = 90 K, leading to normal and inverse magnetocaloric effects, respectively. The maximum values of magnetic entropy change are equal to 17 J kg⁻¹ K⁻¹ in MnFeP_0.5As_0.5 and 5 J kg⁻¹ K⁻¹ in Mn_1.3Fe_0.7P_0.5As_0.5 for a field change of 5 T. The magnetic entropy changes were calculated using both the isofield magnetization curves versus temperature and the isothermal magnetization curves versus applied magnetic field. The magnetocaloric effect in MnFeAs_0.5P_0.5 is discussed in the terms of both the thermodynamic Maxwell relation and the Clausius–Clapeyron equation.     

Statistical Estimation of the Shannon Entropy

The behavior of the Kozachenko–Leonenko estimates for the(differential) Shannon entropy is studied when the number of i.i.d. vector-valued observations tends to infinity. The asymptotic unbiasedness and L~2-consistency of the estimates are established. The conditions employed involve the analogues of the Hardy–Littlewood maximal function. It is shown that the results are valid in particular for the entropy estimation of any nondegenerate Gaussian vector.     

Chiral recognition by enantioselective liquid chromatography: Mechanisms and modern chiral stationary phases

An overview of the state-of-the-art in LC enantiomer separation is presented. This tutorial review is mainly focused on mechanisms of chiral recognition and enantiomer distinction of popular chiral selectors and corresponding chiral stationary phases including discussions of thermodynamics, additivity principle of binding increments, site-selective thermodynamics, extrathermodynamic approaches, methods employed for the investigation of dominating intermolecular interactions and complex structures such as spectroscopic methods (IR, NMR), X-ray diffraction and computational methods. Modern chiral stationary phases are discussed with particular focus on those that are commercially available and broadly used. It is attempted to provide the reader with vivid images of molecular recognition mechanisms of selected chiral selector–selectand pairs on basis of solid-state X-ray crystal structures and simulated computer models, respectively. Such snapshot images illustrated in this communication unfortunately cannot account for the molecular dynamics of the real world, but are supposed to be helpful for the understanding. The exploding number of papers about applications of various chiral stationary phases in numerous fields of enantiomer separations is not covered systematically.     

On the Trend to Equilibrium for Some Dissipative Systems with Slowly Increasing a Priori Bounds

We prove convergence to equilibrium with explicit rates for various kinetic equations with relatively bad control of the distribution tails: in particular, Boltzmann-type equations with (smoothed) soft potentials. We compensate the lack of uniform-in-time estimates by the use of precise logarithmic Sobolev-type inequalities, and the assumption that the initial datum decays rapidly at large velocities. Our method not only gives explicit results on the times of convergence, but is also able to cover situations in which compactness arguments apparently do not apply (even mere convergence to equilibrium was an open problem for soft potentials).     

Nondestructive compositional depth profiling using variable‐kinetic energy hard X‐ray photoelectron spectroscopy and maximum entropy regularization

We discuss the calculation of nondestructive compositional depth profiles from regularization of variable kinetic energy hard X‐ray photoelectron spectroscopy (VKE‐XPS) data, adapting techniques developed for angle‐resolved XPS. Simulated TiO₂/Si film structures are analyzed to demonstrate the applicability of regularization techniques to the VKE‐XPS data and to determine the optimum choice of regularization function and the number of data points. We find that using a maximum entropy‐like method, when the initial model/prior thickness is similar to the simulated film thickness, provides the best results for cases where prior knowledge of the sample exists. For the simple structures analyzed, we find that only five kinetic energy spectra are necessary to provide a good fit to the data, although in general, the number of spectra will depend on the sample structure and noisiness of the data. The maximum entropy‐like algorithm is then applied to two physical films of TiO₂ deposited on Si. Results suggest interfacial intermixing. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.     

Structural and ITC Characterization of Peptide-Protein Binding: Thermodynamic Consequences of Cyclization Constraints,a Case Study on Vascular Endothelial Growth Factor Ligands

Macrocyclization constraints are widely used in the design of protein ligands to stabilize their bioactive conformation and increase their affinities. However, the resulting changes in binding entropy can be puzzling and uncorrelated to affinity gains. Here, the thermodynamic (Isothermal Titration Calorimetry) and structural (X-ray, NMR and CD) analysis of a complete series of lactam-bridged peptide ligands of the vascular endothelial growth factor, and their unconstrained analogs are reported. It is shown that differences in thermodynamics arise mainly from the folding energy of the peptide upon binding. The systematic reduction in conformational entropy penalty due to helix pre-organization can be counterbalanced by an unfavorable vibrational entropy change if the constraints are too rigid. The gain in configurational entropy partially escapes the enthalpy/entropy compensation and leads to an improvement in affinity. The precision of the analytical ITC method makes this study a possible benchmark for constrained peptides optimization.     

Exploration of the electrical double-layer structure: Influence of electrolyte components on the double-layer capacitance and potential of maximum entropy

Understanding the electrical double-layer structure is of paramount importance for designing efficient electrochemical energy conversion systems. Under this aspect, this short review explores the influence of the electrolyte on parameters such as the double-layer capacitance and the potential of maximum entropy. Investigation of those parameters offers a deeper understanding on how the interfacial structure changes near reaction conditions. As a consequence, one can tune the catalyst activity by creating a more favorable environment in the electrolyte. The aim of this short review is to provide the reader with recent studies examining the electrode/electrolyte interface from experimental and theoretical standpoints.     

Control of Correlation Using Confinement in Case of Quantum System

This article investigates the behavior of a Moshinsky atom in a 1D harmonic trap. Focus is given on the theoretical foundations of confinement and its impact on the correlation between particles in the Moshinsky atom. The investigation begins by illustrating the (de)localization of the probability density function using Shannon entropy. The basics of correlation and interpretation of correlation using tools such as mutual information and statistical correlation coefficients and how these can be quantified are discussed. Then the concept of confinement is explored. The impact of interaction strength and confinement on Shannon entropy, statistical correlation coefficients, and mutual information is investigated. How interaction strength and confinement can be used to induce correlations between previously uncorrelated particles, as well as how they can be used to suppress correlations between previously correlated particles is discussed. Their implications for quantum information processing and quantum simulation are discussed. In conclusion, confinement is a powerful tool for controlling correlations in quantum systems, and its impact on correlation can be understood through theoretical models. The importance of experimental studies in this field, which provide insights into the behavior of quantum systems under confinement and pave the way for future applications in quantum technology is also emphasized.