Potentials of mean force for hydrophobic interactions between hydrocarbons in water solution: dependence on temperature,solute shape,and solute size

We carried out molecular dynamics (MD) simulations with the AMBER force field for four pairs of spherical dimers of different size (neopentane, bicyclooctane, adamantane, and fullerene‐C₆₀) using the TIP3P model of water as solvent. For comparison, we performed MD simulations for a linear molecule of n‐pentane at the same conditions. To assess the entropy contribution to the Gibbs free energy, MD simulations were run at three different temperatures of 273 K, 323 K, and 348 K, respectively, using umbrella‐sampling/the WHAM method. The stability of dimers is described by a potential of mean force (PMF). The shape of PMF curves for hydrophobic interactions is characteristic, and entails a contact minimum, a solvent‐separated minimum, and a desolvation maximum. The depth and position of the contact minimum for each pair change with the size of the nonpolar particle, and are consequently shifted to a larger distance for larger molecules. Additionally, the Lennard–Jones contribution to the PMF increases simultaneously with an increase in particle size. For a linear dimer, the contact minimum is shifted to a shorter distance than it is for spherical systems with the same number of carbon atoms. The contact minima on PMF curves increase with temperature, suggesting that the association entropy is positive. Dimensionless PMF curves showed a low dependency (near contact minima regions) on temperature, as the association entropy is low. Copyright © 2014 John Wiley & Sons, Ltd.     

基于熵算法的股票指数高频数据复杂度测算与评价

在日内高频环境下检验基于兼容法的柯尔莫哥洛夫熵、样本熵和模糊熵等复杂度测算方法对我国沪深300股票指数的测算效率,并运用筛选后的有效算法分阶段研究和比较了序列复杂度的变化过程与变化幅度.结果表明,模糊熵算法是一种更适用于我国沪深300股票指数的有效复杂度测算方法,其对相似容忍度的敏感性更低,测度值连续性更好.随时间推移,我国沪深300股票指数复杂度整体呈上升趋势,而相较于发达市场甚至周边新兴市场其复杂度偏低.     

Analysis of seat allocation and overbooking decisions with hybrid information

We investigate a single-leg airline revenue management problem where an airline has limited demand information and uncensored no-show information. To use such hybrid information for simultaneous overbooking and booking control decisions, we combine expected overbooking cost with revenue. Then we take a robust optimization approach with a regret-based criterion. While the criterion is defined on a myriad of possible demand scenarios, we show that only a small number of them are necessary to compute the objective. We also prove that nested booking control policies are optimal among all deterministic ones. We further develop an effective computational method to find the optimal policy and compare our policy to others proposed in the literature.     

Entropy of Badminton Strike Positions

The aim of the current study was twofold: (i) to investigate the distribution of the strike positions of badminton players while quantifying the corresponding standard entropy and using an alternative metric (spatial entropy) related to winning and losing points and random positions; and (ii) to evaluate the standard entropy of the receiving positions. With the datasets of 259 badminton matches, we focused on the positions of players’ strokes and the outcome of each point. First, we identified those regions of the court from which hits were most likely to be struck. Second, we computed the standard entropy of stroke positions, and then the spatial entropy, which also considers the order and clustering of the hitting locations in a two-dimensional Euclidean space. Both entropy quantifiers revealed high uncertainty in the striking position; however, specific court locations (i.e., the four corners) are preferred over the rest. When the outcome of each point was taken into account, we observed that the hitting patterns with lower entropy were associated with higher probabilities of winning points. On the contrary, players striking from more random positions were more prone to losing the points.     

The Carnot Cycle,Reversibility and Entropy

The Carnot cycle and the attendant notions of reversibility and entropy are examined. It is shown how the modern view of these concepts still corresponds to the ideas Clausius laid down in the nineteenth century. As such, they reflect the outmoded idea, current at the time, that heat is motion. It is shown how this view of heat led Clausius to develop the entropy of a body based on the work that could be performed in a reversible process rather than the work that is actually performed in an irreversible process. In consequence, Clausius built into entropy a conflict with energy conservation, which is concerned with actual changes in energy. In this paper, reversibility and irreversibility are investigated by means of a macroscopic formulation of internal mechanisms of damping based on rate equations for the distribution of energy within a gas. It is shown that work processes involving a step change in external pressure, however small, are intrinsically irreversible. However, under idealised conditions of zero damping the gas inside a piston expands and traces out a trajectory through the space of equilibrium states. Therefore, the entropy change due to heat flow from the reservoir matches the entropy change of the equilibrium states. This trajectory can be traced out in reverse as the piston reverses direction, but if the external conditions are adjusted appropriately, the gas can be made to trace out a Carnot cycle in P-V space. The cycle is dynamic as opposed to quasi-static as the piston has kinetic energy equal in difference to the work performed internally and externally.     

Relative Entropy in Determining Degressive Proportional Allocations

The principle of degressively proportional apportionment of goods, being a compromise between equality and proportionality, facilitates the application of many different allocation rules. Agents with smaller entitlements are more interested in an allocation that is as close to equality as possible, while those with greater entitlements prefer an allocation as close to proportionality as possible. Using relative entropy to quantify the inequity of allocation, this paper indicates an allocation that neutralizes these two contradictory approaches by symmetrizing the inequities perceived by the smallest and largest agents participating in the apportionment. First, based on some selected properties, the set of potential allocation rules was reduced to those generated by power functions. Then, the existence of the power function whose exponent is determined so as to generate the allocation that symmetrizes the relative entropy with respect to equal and proportional allocations was shown. As a result, all agents of the apportionment are more inclined to accept the proposed allocation regardless of the size of their entitlements. The exponent found in this way shows the significant relationship between the problem under study and the well-known Theil indices of inequality. The problem may also be seen from this viewpoint.     

The influence of the sintering temperature on the structural and the magnetic properties of doped manganites: La0.95Ag0.05MnO3 and La0.75Ag0.25MnO3

La_1−xAg_xMnO₃ samples were synthesized by standard sol-gel method with Ag concentrations of x=0.05 and 0.25. The samples from each concentration were pressed and sintered at 1000, 1200 and 1400 °C for 24 h in air for a systematic study. They were examined structurally by Atomic Force Microscopy (AFM), Scanning Electron Microscopy (SEM) with Energy Dispersive Spectroscopy (EDS) and X-ray Diffraction (XRD) and magnetically by Magnetic Properties Measurements System (MPMS). AFM and SEM analyses show that surface morphology changes with Ag concentration and sintering temperature (T_S). It was observed that high temperature sintering leads Ag to leave material as determined from EDS analyses. XRD spectra exhibited that the crystal structure changes with Ag concentration while showing pronounced change with the sintering temperature. From the magnetic measurements, the Curie temperatures (T_C) and the isothermal magnetic entropy changes (−ΔSM) were calculated. It was observed that T_C increases with Ag concentration and decreases with T_S. The maximum −ΔSM was calculated to be 7.2 J/kg K under the field change of 5 T for the sample sintered at 1000 °C with x=0.25.     

Estimating income mobility using census data

This study uses the entropy method to overcome the problem with estimating income distribution dynamics in the absence of data that allow identifying and following up economic units over time. The axiomatic mobility approach (Shorrocks, 1976) [1] and the tools developed by Aebi et al. (1999) [2] were considered. This strategy assumes that income mobility between two time periods is governed by a first-order Markov process. In this context, the measurement of the dynamics of income distribution will be equivalent to fitting cell probabilities for contingency tables, where only marginal distributions are observed. Results suggest that Brazil has low intragenerational income mobility, indicating that its social framework is relatively rigid. In other words, the income class in which an individual is inserted will determine his/her future social position.     

Cross-sample entropy of foreign exchange time series

The correlation of foreign exchange rates in currency markets is investigated based on the empirical data of DKK/USD, NOK/USD, CAD/USD, JPY/USD, KRW/USD, SGD/USD, THB/USD and TWD/USD for a period from 1995 to 2002. Cross-SampEn (cross-sample entropy) method is used to compare the returns of every two exchange rate time series to assess their degree of asynchrony. The calculation method of confidence interval of SampEn is extended and applied to cross-SampEn. The cross-SampEn and its confidence interval for every two of the exchange rate time series in periods 1995-1998 (before the Asian currency crisis) and 1999-2002 (after the Asian currency crisis) are calculated. The results show that the cross-SampEn of every two of these exchange rates becomes higher after the Asian currency crisis, indicating a higher asynchrony between the exchange rates. Especially for Singapore, Thailand and Taiwan, the cross-SampEn values after the Asian currency crisis are significantly higher than those before the Asian currency crisis. Comparison with the correlation coefficient shows that cross-SampEn is superior to describe the correlation between time series.