氘氚冰籽晶的形核行为

为了实现激光约束核聚变(ICF)的自持聚变目标,对靶壳内氘氚冰的质量提出了极其苛刻的要求,冰层内表面和靶壳的同心度要求大于99.9%,冰层内表面均方根粗糙度(RMS)优于1μm.高质量的冷冻氘氚靶建立在靶壳内高质量氘氚冰层的前提之上.单晶是冰层的最好形态,在靶壳内获得氘氚冰籽晶是基础条件.本文通过采用逐渐降低升温速率的台阶控温方法,开展了充气微管内保留籽晶的研究,揭示了充气微管内保留籽晶的形核机理,实验结果表明,利用充气管口可保留稳定、单一的籽晶,在相同的过冷度下,当氘氚籽晶c轴方向与充气管轴向平行时,生长速度较c轴垂直于充气管轴向时的速度慢约1—2个量级,为获得高质量的籽晶从而形成高质量的氘氚冰提供了参考和支撑.     

过冷液体钾形核初期微观动力学机理的模拟研究

采用分子动力学方法对液态金属钾凝固过程进行了模拟,根据凝固过程体系平均原子能量、原子成键类型和成团类型,以及均方位移和非Gauss参数等动力学参数的演化特征,对过冷熔体形核初期微观动力学机理进行了研究.结果表明:根据过冷液体钾结晶形核过程热力学、动力学和结构特性的演化规律, 其过冷温度区间可以分为两个明显不同的阶段,潜在结晶核心出现在过冷液体较低温区.过冷熔体钾在形核初期,二十面体团簇结构在α-弛豫阶段逐渐解体,同时具有体心立方(bcc)结构的潜在结晶核心逐步形成,其临界晶核包含约300个原子.     

Dynamics of hydrogen bonds in water and consequences for the unusual behaviour of supercooled water

The dynamics of liquid water is evaluated by the coherent quasi-elastic scattering at two different momentum transfers, in order to discriminate hydrogen bond lifetime from molecular dynamics. The results indicate a possible issue for the puzzle of the behaviour of supercooled water.      

More accurate X-ray scattering data of deeply supercooled bulk liquid water

Deeply supercooled water droplets held containerless in an acoustic levitator are investigated with high-energy X-ray scattering. The temperature dependence of the X-ray structure function is found to be nonlinear. Comparison with two popular computer models reveals that structural changes are predicted too abrupt by the TIP5P-E model, while the rate of change predicted by TIP4P-Ew is in much better agreement with experiment. The abrupt structural changes, predicted by the TIP5P-E model to occur in the temperature range between 260 and 240?K as water approaches the homogeneous nucleation limit, are unrealistic. Both models underestimate the distance between neighbouring oxygen atoms and overestimate the sharpness of the OO distance distribution.     

Anomalous scattering in supercooled ST2 water

ABSTRACT

Large-scale molecular dynamics (MD) simulations of systems containing up to 256,000 molecules were performed to investigate the scattering behaviour of the ST2 water model at deeply supercooled conditions. The simulations reveal that ST2 exhibits anomalous scattering, reminiscent of that observed in experiment, which is characterised by an increase in the static structure factor at low wavenumbers. This unusual behaviour in ST2 is linked with coupled fluctuations in density and local tetrahedral order in the liquid. The Ornstein–Zernike correlation length estimated from the anomalous scattering component exhibits power-law growth upon cooling, consistent with the existence of a liquid–liquid critical point (LLCP) in the ST2 model at ca. 245 K. Further, spontaneous liquid–liquid phase separation is observed upon thermally quenching a large system with 256,000 water molecules below the predicted critical temperature into the two-phase region. The large-scale MD simulations therefore confirm the existence of a metastable liquid–liquid phase transition in ST2 and support findings from previous computational studies performed using smaller systems containing only a few hundred molecules. We anticipate that our analysis may prove useful in interpreting recent scattering experiments that have been performed to search for an LLCP in deeply supercooled water.     

On the behaviour of supercooled liquids and polymers in nano-confinement

ABSTRACT

Size effects play an important role in structural phase transitions, melting transitions, in martensitic materials, glass transitions, etc. Very often the question arises, whether a measured size effect originates from the geometrical confinement itself, or if it appears due to the interaction with the limiting surface. Using dynamic mechanical analysis (DMA) technique we have studied various microphase segregated polymers, molecular glass forming liquids and supercooled water confined in nanoporous silica as well as in biological tissues. Here we show on some selected examples that DMA measurements can be used to study relaxation processes in detail and to disentangle in favourable cases pure pore size effects from effects that are induced by the confining surface.     

可膨胀过热水系统多气核演化过程与临界过热度分析

使用分子动力学方法,研究过热水系统均质沸腾核化过程.采用Langevin 动力学方法控制体积可变系统的温度与压力,更好地模拟了沸腾实际物理过程.得到了液相系统体积连续膨胀、分子间距逐渐增大,最终稳定在汽相的现象学规律.当过热温度较高时,亚稳态液相系统可能在局部形成不同大小的近球形区域：气核,这些气核是不稳定的,处于不断演化之中.通过分析分子所受引力与斥力的共同作用,得到了气核形成与消亡以及多个气核融合的机理.比较了模拟结果与经典沸腾理论的差异,提出了气核生长是比气泡生长更为微观过程的认识.通过研究不同过热 关键词： 过热水系统 分子动力学 气核 临界过热度     

Ice nucleation of water droplet containing solid particles under weak ultrasonic vibration

Water with small volume (a few microlitres or less) often maintains its liquid state even at temperatures much lower than 0 °C. In this study, we examine the onset of ice nucleation in micro-sized water droplets with immersed solid particles under weak ultrasonic vibrations. The experimental results show that ice nucleation inside the water droplets can be successfully induced at relatively high temperatures. The experimental observations indicate that the nucleation sites are commonly encountered in the region between the particle and the substrate. A numerical study is conducted to gain insight into the possible underlying phenomenon for ice nucleation in such systems. The simulation results show that the collapse of cavitation bubbles in the crevice at the particle surface is structure sensitive with the hemisphere-shape crevice generating pressures as high as 1.63 GPa, which is theoretically suitable for inducing ice nucleation.     

Fragile to strong crossover and Widom line in supercooled water: A comparative study

The aim of this paper is to discuss the relationship between the dynamics and thermodynamics of water in the supercooled region. Reviewed case studies comprehend bulk water simulated with the SPC/E, TIP4P and TIP4P/2005 potentials, water at protein interfaces, and water in solution with electrolytes. Upon supercooling, the fragile to strong crossover in the α-relaxation of water is found to occur when the Widom line emanating from the liquid-liquid critical point is crossed. This appears to be a general characteristic of supercooled water, not depending on the applied interaction potential and/or different local environments.     

基于光纤Bragg光栅的冰与水交界面附近的温度场分布检测研究

通过研究冰与水交界面附近温度场分布情况为找到冰情检测新方法及研究冰水转化提供理论指导。在水域投入冰后,对冰-水热传导影响冰水交界面附近温度变化进行了检测。对离冰水交界面在5~9cm、-4~0cm、0~4cm、-5~-9cm处温度分布研究拟合得到点距冰与水交界面距离与温度关系函数,数据验证,拟合值与监测值误差在±(0.1~0.3℃)。当冰与水交界面温度场引起附近温差越大,冰水转化越快,易引发冰情。     

A study of cavitation nucleation in pure water using molecular dynamics simulation

To discover the microscopic mechanism responsible for cavitation nucleation in pure water, nucleation processes in pure water are simulated using the molecular dynamics method. Cavitation nucleation is generated by uniformly stretching the system under isothermal conditions, and the formation and development of cavitation nuclei are simulated and discussed at the molecular level. The processes of energy, pressure, and density are analyzed, and the tensile strength of the pure water and the critical volume of the bubble nuclei are investigated. The results show that critical states exist in the process of cavitation nucleation. In the critical state, the energy, density, and pressure of the system change abruptly, and a stable cavitation nucleus is produced if the energy barrier is broken and the critical volume is exceeded. System pressure and water density are the key factors in the generation of cavitation nuclei. When the critical state is surpassed, the liquid is completely ruptured, and the volume of the cavitation nucleus rapidly increases to larger than 100 nm³; at this point, the surface tension of the bubble dominates the cavitation nucleus, instead of intermolecular forces. The negative critical pressure for bubble nucleation is -198.6 MPa, the corresponding critical volume is 13.84 nm³, and the nucleation rate is 2.42×10³² m^-3·^-1 in pure water at 300 K. Temperature has a significant effect on nucleation: as the temperature rises, nucleation thresholds decrease, and cavitation nucleation occurs earlier.     

Molecular dynamics simulation of ice nanocluster in supercooled water

The properties of the interface between an ice nanocluster and the surrounding water shell were investigated by the molecular simulation method for the SPC/E model in the temperature interval from 200 to 230?K. The melting point of the ice core was determined on the basis of the caloric curve and the behaviour of the diffusion coefficient. The change of the local structure was described by the orientational distribution functions and by the radial profiles of the local density, energy, and normal pressure.     

过冷水法冰浆制取的实验设计与分析

动态冰蓄冷技术是目前蓄能技术重要的研究方向之一,其中冰浆制取方式是研究的关键课题。冰浆具有良好的流动性,大的相变潜热和快速的释冷特性,是常规载冷剂的潜在替代物。该文给出了过冷水法冰浆制取的实验装置,采用纯净水和自来水为试样,在不同的条件下进行了对比实验,并分析了管内冻结情况。     

低温下二氧化硅介孔内水的振动性质

利用拉曼谱测量了100 K-303 K温度范围内受限于二氧化硅介孔内水的振动性质. 利用水分子在亲水介孔内, 先径向后轴向的吸附生长特点, 改变孔内界面水和位于孔中心水的相对含量. 发现越接近界面, 水低温相的振动谱越偏离体相六角冰的振动谱. 当界面水层减小到小于两个水分子层厚度时, 界面水在降温过程中不具有晶化行为, 其低温相与体相非晶冰相的拉曼谱主峰位在不同的温区内随温度的变化趋势相同、 连续.     

北极冰下双轴声道传播特性研究

本文利用第六次北极科学考察的所得的楚科奇海温盐深数据,开展了北极海域声传播特性研究。通过引入Diachok海冰散射模型,将海冰界面模拟为无限椭圆形半圆柱体在自由界面的随机分布,利用Twersky散射理论计算了海冰的反射系数。使用简正波中的KRAKENC模型,结合海冰参数,进行了传播损失仿真分析。研究表明,北极的双声道波导中表面声道的传播特性与声源频率和收发深度紧密相关。深海声道与北极典型声速结构的传播特性一致,具有频率选择特性,在20 Hz左右时传播特性较为理想。此外,在远程传播时,深海声道的传播特性要优于表面声道。     

Comment to “Dynamics of supercooled confined water measured by deep inelastic neutron scattering”

We comment on the findings of “Dynamics of supercooled confined water measured by deep inelastic neutron scattering”, by V. De Michele, G. Romanelli, and A. Cupane [Front. Phys. 13, 138205 (2018)]. We show that the current sensitivity of the deep inelastic neutron scattering (DINS) method, cannot detect with confidence small differences in the proton kinetic energy, Ke(H), involved in a liquid-liquid transition in supercooled water confined in nanoporous silica. We also critisize the calculation of Ke(H) carried out in Front. Phys. 13, 138205 (2018).