Metaheuristics can solve sudoku puzzles

In this paper we present, to our knowledge, the first application of a metaheuristic technique to the very popular and NP-complete puzzle known as ‘sudoku’. We see that this stochastic search-based algorithm, which uses simulated annealing, is able to complete logic-solvable puzzle-instances that feature daily in many of the UK’s national newspapers. We also introduce a new method for producing sudoku problem instances (that are not necessarily logic-solvable) and use this together with the proposed SA algorithm to try and discover for what types of instances this algorithm is best suited. Consequently we notice the presence of an ‘easy-hard-easy’ style phase-transition similar to other problems encountered in operational research.     

Thermodynamic properties of xanthone: Heat capacities,phase-transition properties,and thermodynamic-consistency analyses using computational results

Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number [90-47-1]) are reported for the temperature range 5 < T/K < 524. Statistical calculations were performed and thermodynamic properties for the ideal gas were derived based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6-31+G(d,p) level of theory. These results are combined with sublimation pressures from the literature to allow critical evaluation of inconsistent enthalpies of sublimation for xanthone, also reported in the literature. Literature values for the enthalpy of combustion of xanthone are re-assessed, a revision is recommended for one result, and a new value for the enthalpy of formation of the ideal gas is derived. Comparisons with thermophysical properties reported in the literature are made for all other reported and derived properties, where possible.     

First-principles coexistence simulations of supercooled liquid silicon

We perform first-principles coexistence simulations of the low-density and the high-density phases of supercooled liquid silicon and find a negative slope for the coexisting line in the temperature-pressure plane. Electron density maps and electron-localization function plots of the two phases of silicon show marked differences. The calculated differences suggest more localized electrons in the low-density liquid compared to the high-density liquid, coming from an increased population of covalent bonds, which further explain the calculated negative slope in the two phase coexistence regime. This is consistent with the presence of a pseudo-gap in low-density liquid silicon, absent in the high-density liquid which shows a metallic behavior.     

异多核金属三键(W≡C)有机化合物的红外和拉曼光谱研究

五种 (Ⅰ ,Ⅱ ,Ⅲ ,Ⅳ ,Ⅴ )异多核金属钨三键W≡C金属有机化合物的红外和拉曼光谱研究表明 ,由于N和P原子为强的σ 给予体和弱的π 接受体 ,在金属原子上分别引入含N或P的功能基团 (TMEDA或DPPE)将降低金属三键 (W≡C)的键强度 ,W≡C伸缩振动νW≡C 波数下降。化合物Ⅲ的压力调制红外和拉曼光谱显示 ,在 2 0kbar压力附近存在一压力诱导相变。低压相区高的压力灵敏度dv/dp(0 75cm-1·kbar-1)和高压相区很低的压力灵敏度 (0 0 8cm-1·kbar-1)指出 ,对W≡C键存在两种压力效应 ,一种是正常的 ,W≡C键强度随压力增加而增强 ,伸缩振动 νW≡C 波数增加 ;另一种是随着压力增加 ,从W到COπ 轨道反馈增加 ,导致W≡C键强度减弱 ,伸缩振动νW≡C 波数下降。     

The role of aqueous interfaces in the cell

The cell is rich with biopolymeric surfaces. Yet, the role of these surfaces and attendant surface-water interfaces has received little attention among biologists, most of whom consider water as a neutral carrier. This review aims to begin bridging the gap between biology and interface science-to show that a surface-oriented approach has power to bring fresh insights into an otherwise impenetrably complex maze. In this approach the cell is treated as a polymer gel. If the cell is a gel, then a logical approach to the understanding of cell function is through an understanding of gel function. Great strides have been made recently in understanding the principles of polymer-gel dynamics, and particularly the role of the polymer-water interface. It has become clear that a central mechanism in biology is the phase-transition-a major structural change prompted by a subtle change of environment. Phase-transitions are capable of doing work and such work could be responsible for much of the work of the cell. Here, we pursue this approach. We set up a polymer-gel-based foundation for cell behavior, and explore the extent to which this foundation explains how the cell achieves its everyday tasks.     

Solvent isotope effects on the phase-transition properties of lipid bilayers

Highly sensitive differential scanning microcalorimetry (DSC) has been used to investigate the phase transition properties of lipid vesicles prepared from 1,2-distearoyl-L-3-glyceryl-phosphatidylcholine (DSPC) in H(2)O and D(2)O. The data show that the response of pre-transition properties to D(2)O-->H(2)O substitution is stronger than the main transition properties. We find that there is a small increase in the phase transition temperature (DeltaT approximately 0.5 K) and in the co-operative unit in the main transition. The increase in enthalpy (DeltaH congruent with1 kJ(.)mol(-1)) and in transition temperature (DeltaT congruent with2 K) observed in the pre-transition is comparable with that observed in quite different processes and systems, i.e. melting of nucleic acids and proteins and gel formation. It is suggested that D(2)O-->H(2)O substitution affects the thermal transition in these systems in such a way that the contributions of enthalpy and entropy to structural reorganization of water in these processes is modified.     

Effect of very high pressure on the magnetic state of transition metal compounds

By simultaneously combining the methods of X-ray diffraction for structural phase transitions and EOS measurements, ⁵⁷Fe Mössbauer spectroscopy as a site-sensitive probe, and resistivity measurements for studying insulating-metal transitions, we are able to study the effect of extreme pressures and at varying temperature on magnetic and electronic properties of transition metal compounds. Studies are carried out with specially tailored diamond anvils and diamond anvil cells, reaching pressures beyond 100?GPa. From our studies, we can investigate the most basic phenomenon of the quantum effect of magnetism in insulating antiferromagnets, the Mott insulators, such as high to low spin crossovers, quenching of the magnetic moments' orbital term, and the collapse of the Mott–Hubbard state. Examples of these phenomena will be given in cases of ferrous and ferric oxides, ferrous-halides and the rare-earth iron perovskites.     

Chemical activity in YBa2Cu3O7 − δ across the normal to superconducting phase transition

The Gibbs free enthalpy, chemical activity across the transition temperature to superconductivity, T_c in YBa₂Cu₃O_{7 − δ} is obtained from reciprocally enhanced X-Ray absorbance, XAS and diffraction, XRD data near the Ba L_3,2 edges' energy E_a, and orientations in the X-ray beam for preferred Miller indexed [HKL] planes' scattering, that are enhanced near T_c. The standard enthalpy and entropy for the formation of mixed normal metal/superconducting domains above T_c, determined individually across the two Ba L_3,2 edges, to better than a percent accuracy: ΔH^≠_≥ = − 220 meV, and ΔS^≠_≥ = − 2 meV/K when 121 ≥ T ≥ 92 K ≈ T_c1, indicate that energy is gained, with an increased order by forming a mixture with reduced entropy. Below T_c the standard enthalpy and entropy to form at least two mixed superconducting phases are halved to ΔH^≠_≤ = − 86 meV, ΔS^≠_≤ = − 1 meV/K when 92 K ≥ T ≥ T_c2 ≈ 72 K. Thus reciprocal XAS/XRD enhancement at orientations in the X-ray field, of preferred 2D planes, induced by the transition to superconductivity in the layer solid, indicates one, the importance of the 2D-plane electron density scattering near T_c, and two, identifies the 2D-plane chemical activity, by the electron density leading to symmetry allowed excitations, a role similar to that of the electron density in linear bonds for molecular activity.     

Displacive phase-transition of cuprite Ag2O revealed by extended x-ray absorption fine structure

The low-temperature phase-transition of silver oxide (Ag₂O) has been investigated by extended x-ray absorption fine structure (EXAFS) spectroscopy as a function of temperature. The thermal evolution of the local structure around Ag atoms has been determined. In particular, below the phase-transition temperature at ∼35 K, a progressive splitting of the Ag–Ag next-nearest-neighbor distances is observed. This definitely supports the idea that the phase-transition of Ag₂O is due to displacive disorder of the Ag atoms.     

聚N－烷基丙烯酰胺类凝胶及其温敏特性

研制成功５种聚Ｎ－烷基丙烯酰胺类温敏凝胶：聚Ｎ－异丙基丙烯酰胺（ＰＮＩＰＡ），聚Ｎ－异丙基丙烯酰胺＋甲基丙烯酰胺（ＰＮＩＰＡ／ＭＡＡ），聚Ｎ，Ｎ－二乙基丙烯酰胺（ＰＮＤＥＡ），聚Ｎ－正丙基丙烯酰胺（ＰＮＮＰＡ），聚Ｎ，Ｎ－二乙基丙烯酰胺＋Ｎ－叔丁基丙烯酰胺（ＰＮＤＥＡ／ＮＴＢＡ），并系统研究了这些凝胶的温敏相交特性．以聚Ｎ－异丙基丙烯酰胺（ＰＮＩＰＡ）凝胶相交特性为基础的凝胶萃取过程对牛血清白蛋白和兰葡聚糖溶液的浓缩实验表明，凝胶萃取对于浓缩和制备贵重生化制品是很有效的．