Raman spectra of proton order of thin ice Ih film

The polarized Raman spectra of the upper part of a thin ice Ih film were obtained in the range of 150 cm⁻¹ to 3800 cm⁻¹. The spectra showed clear polarization dependence; several new peaks were also observed. The longitudinaloptic–tranverseoptic (LO–TO) splitting of the mode near 220 cm⁻¹ in the translational vibration region was experimentally confirmed at 133 K. The Fermi resonance between the bending overtone (around 3270 cm⁻¹) and symmetry stretching fundamental (around 3350 cm⁻¹) in the stretching vibration region appeared at nearly the same temperature. Results showed that ice XI (i.e. proton‐ordered phase of ice Ih) slowly formed in the upper part of a thin ice Ih film without KOH as the temperature gradually decreased below 133 K. Copyright © 2015 John Wiley & Sons, Ltd.     

1‐Factor and Cycle Covers of Cubic Graphs

Let G be a bridgeless cubic graph. Consider a list of k 1‐factors of G. Let be the set of edges contained in precisely i members of the k 1‐factors. Let be the smallest over all lists of k 1‐factors of G. Any list of three 1‐factors induces a core of a cubic graph. We use results on the structure of cores to prove sufficient conditions for Berge‐covers and for the existence of three 1‐factors with empty intersection. Furthermore, if , then is an upper bound for the girth of G. We also prove some new upper bounds for the length of shortest cycle covers of bridgeless cubic graphs. Cubic graphs with have a 4‐cycle cover of length and a 5‐cycle double cover. These graphs also satisfy two conjectures of Zhang 18 . We also give a negative answer to a problem stated in 18 .     

Heterogeneous Electrofreezing of Super-Cooled Water on Surfaces of Pyroelectric Crystals is Triggered by Trigonal Planar Ions

Electrofreezing experiments of super-cooled water (SCW) with different ions, performed directly on the charged hemihedral faces of pyroelectric LiTaO₃ and AgI crystals, in the presence and in the absence of pyroelectric charge are reported. It is demonstrated that bicarbonate (HCO₃⁻) ions elevate the icing temperature near the positively charged faces. In contrast, the hydronium (H₃O⁺) slightly reduces the icing temperature. Molecular dynamics simulations suggest that the hydrated trigonal planar HCO₃⁻ ions self-assemble with water molecules near the surface of the AgI crystal as clusters of slightly different configuration from those of the ice-like hexagons. These clusters, however, have a tendency to serve as embryonic nuclei for ice crystallization. Consequently, we predicted and experimentally confirmed that the trigonal planar ions of NO₃⁻ and guanidinium (Gdm⁺), at appropriate concentrations, elevate the icing temperature near the positive and negative charged surfaces, respectively. On the other hand, the Cl⁻ and SO₄²⁻ ions of different configurations reduce the icing temperature.     

应用极化水分子模型研究单分子层受限水的介电性质

受限条件下水的介电性质因测量极具挑战,其在诸多电化学过程与反应输运过程中如何扮演关键角色从未被定量地澄清.本工作利用平衡态分子动力学模拟和受限体系介电性质计算方法,系统性地探索了0.65 nm限域尺寸、5×10⁸ Pa限域压强、不同温度条件下单分子受限冰和受限水的介电性质.详细比较了恒定偶极矩SPC/E水分子模型和可极化的SWM4-NDP水分子模型在描述受限冰、水结构与介电性质上的优劣势,包括统计分析SWM4-NDP模型模拟的单分子层受限水和受限冰的瞬时分子偶极矩概率密度分布,计算每个模拟体系的静态结构因子、静态偶极空间关联函数、静态介电常数、体系偶极时间关联函数和德拜弛豫时间.首次发现了极化水分子模型描述的低维度受限水和受限冰的奇异分子极性变化,并观察到两种模型描述静态结构性质的效果相当,SWM4-NDP模型对于静态介电常数描述的优势会因受限条件的增强而被大幅削减.但在受限水介电极化弛豫动力学性质描述上SWM4-NDP模型明显优于SPC/E模型.我们推断SWM4-NDP模型在探索受限水结构相变动力学以及受限体系离子输运和溶剂化动力学等过程的模拟研究中是比SPC/E模型更好的选择.本工作将在进一步开展基于受限水系统储能、传感、输运的设计工作中提供一定的理论指导意义.     

Molecular dynamics study of ice structural evolution

Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of -1.0 GPa; the O-O-O bond angle ranges from 83° to 113°, and the O-H… O bond is bent from 112° to 160°. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160 K/1.3 GPa or 160 K/1.7 GPa; and the next-nearest O-O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O-O distance of 0.275 nm.     

基于Mie散射的卷云光学特性

基于中纬度卷云冰晶双峰、热带卷云冰晶三峰分布模型，利用Mie散射理论计算了1～13脚范围内中纬度及热带卷云的消光系数、散射系数、吸收系数。计算结果表明，由不同形状冰晶构成的热带卷云的相应光学参数比中纬度卷云的光学参数大些，但11支子弹玫瑰形状的相应参数要小一些；两种卷云在2．8～3．1μm，9．8～13μm范围内都存在两个基本相同的透射通带；在计算中纬度卷云的光学参数时，可以只考虑中空六棱柱与实心六棱柱中的一种，但计算热带卷云的光学参数时，实心六棱柱与空心六棱柱需要同时考虑。     

Injective hulls are not natural

In a category with injective hulls and a cogenerator, the embeddings into injective hulls can never form a natural transformation, unless all objects are injective. In particular, assigning to a field its algebraic closure, to a poset or Boolean algebra its Mac-Neille completion, and to an R-module its injective envelope is not functorial, if one wants the respective embeddings to form a natural transformation. Received January 21, 2000; accepted in final form August 10, 2001. RID="h1" RID="h2" RID="h3" ID="h1"The hospitality of York University is gratefully acknowledged by the first author. ID="h2"Third author partially supported by the Grant Agency of the Czech Republic under Grant no. 201/99/0310, and the hospitality of York University is also acknowledged. ID="h3"Partial financial assistance by the Natural Sciences and Engineering Councel of Canada is acknowledged by the fourth author.     

统计递归集的Hausdorff测度的上、下界

给出了由随机压缩算子生成的统计递归集的Ｈａｕｓｄｏｒｆ测度上、下界的估计．也就是说,在一些条件下,找出了Ｋ（ω）∩∞ｎ＝１∪ｉ∈Ｎｎ（ω）ｆ（ω）ｎ,ｉ（Ｅ）的α－维Ｈａｕｓｄｏｒｆ测度的上、下界,其中｛ｆｎ,ｉ,１≤ｉ,ｎ＜∞｝是一族随机压缩算子,｛Ｎｎ（ω）,ｎ≥１｝是一族可数的随机指标集．     

一种完备完全分配格上矩阵方程的求解方法

模糊理论已经在决策、模式识别、故障诊断、过程控制等许多方面得到了广泛应用，在这些应用问题求解中往往要遇到求解模糊关系方程。本文从完备完全分配格的角度给出了一种求解模糊关系方程极小解的完备解法，并用计算机实现了提出的算法，为实际问题求解计算机化打下了基础。     

Phase transitions in lattice gas models for water

Water-like lattice gases on the triangular and body-centered cubic lattices are investigated. Molecules may reside on the lattice sites in either of two possible orientations, a hydrogen bond being formed between molecules on neighboring sites if they have the proper orientation with respect to one another. For a range of chemical potential at sufficiently low temperatures, the models are shown to have an ordered phase consisting of an open, hydrogen-bonded, icelike structure. The models are shown to be transitionfree at sufficiently high temperature, indicating the existence of a critical point.Research supported in part by the U.S. National Science Foundation, Grant CHE-7726177, and by The Robert A. Welch Foundation, Grant P-446.