凝聚态物质振动-平动能量弛豫过程的分子动力学模拟

本文利用分子动力学计算机模拟方法,研究了稠密态双原子分子振动-平动弛豫速率与分子离解能、密度和温度的关系。发现振动弛豫速率随着分子离解能的增高而下降。这一现象与由光谱数据得到的结果是一致的。它可以用振动频率的下降来解释;分子振动弛豫速率随密度增大而加快,在我们所作的范围内,似乎看不到弛豫速率与温度有关。     

凝聚态物质振动-平动能量弛豫过程的分子动力学模拟

本文利用分子动力学计算机模拟方法,研究了稠密态双原子分子振动-平动弛豫速率与分子离解能、密度和温度的关系。发现振动弛豫速率随着分子离解能的增高而下降。这一现象与由光谱数据得到的结果是一致的。它可以用振动频率的下降来解释;分子振动弛豫速率随密度增大而加快,在我们所作的范围内,似乎看不到弛豫速率与温度有关。     

稠密流体中双原子分子振动弛豫的非谐性及质量效应

利用分子动力学计算机模拟方法研究了稠密流体中双原子分子的振动弛豫问题，证实了双原产分子的振动弛豫速率随着其非谐性的增大而加快，同时，其速率也随其质量因子的变大而加速。     

稠密流体中双原子分子振动弛豫的非谐性及质量效应

利用分子动力学计算机模拟方法研究了稠密流体中双原子分子的振动弛豫问题，证实了双原产分子的振动弛豫速率随着其非谐性的增大而加快，同时，其速率也随其质量因子的变大而加速。     

高温非平衡流动中的氧分子振动态精细分析

高超声速流动在头激波压缩后常处于高 温条件下的热化学非平衡状态. 本文采用态-态方法和双温度模型计算分析了一维正激波后和高超声速钝体绕流驻点线上的氧气热化学非平衡流动. 态-态方法将氧气的每个振动能级当成独立的组分,通过耦合 Euler 方程或驻点线上的降维 Navier-Stokes 方程,数值求解得 到了高温流动中的精细热化学非平衡状态. 而双温度模型假设氧气的振动能级服从 Boltzmann 分布,通过求解振动能方程得到振动温度. 一维正激波后热化学松弛过程的计算结果表明,态-态计算预测的温度分布和氧原子浓度分布较好地吻合了文 献中的实验结果,而经典的双温度模型的预测结果误差较大,且不同双温度模型的计算结果比较发散. 态-态方法详细地给出了所有振动能级的变化过程. 无论是正激波还是脱体激波后的流场,都是高振动能级首先得到激发;但是数密度大的低振动能级先达到热平衡,而高能级 分子要经过很长距离后才能达到热平衡. 在驻点附近,复合反应生成的氧气分子处于高振动能级,导致高振动能级分子数密度显著高于平衡分布. 计算还发现,经典双温度模型的离解反应速率明显偏离态-态计算结果,无法准确体现振动离解耦合效应对离解反应 速率的影响,但是 Park 双温度模型将离解失去的振动能取为 0.3$\sim 高超声速流动在头激波压缩后常处于高 温条件下的热化学非平衡状态. 本文采用态-态方法和双温度模型计算分析了一维正激波后和高超声速钝体绕流驻点线上的氧气热化学非平衡流动. 态-态方法将氧气的每个振动能级当成独立的组分,通过耦合 Euler 方程或驻点线上的降维 Navier-Stokes 方程,数值求解得 到了高温流动中的精细热化学非平衡状态. 而双温度模型假设氧气的振动能级服从 Boltzmann 分布,通过求解振动能方程得到振动温度. 一维正激波后热化学松弛过程的计算结果表明,态-态计算预测的温度分布和氧原子浓度分布较好地吻合了文 献中的实验结果,而经典的双温度模型的预测结果误差较大,且不同双温度模型的计算结果比较发散. 态-态方法详细地给出了所有振动能级的变化过程. 无论是正激波还是脱体激波后的流场,都是高振动能级首先得到激发;但是数密度大的低振动能级先达到热平衡,而高能级 分子要经过很长距离后才能达到热平衡. 在驻点附近,复合反应生成的氧气分子处于高振动能级,导致高振动能级分子数密度显著高于平衡分布. 计算还发现,经典双温度模型的离解反应速率明显偏离态-态计算结果,无法准确体现振动离解耦合效应对离解反应 速率的影响,但是 Park 双温度模型将离解失去的振动能取为 0.3$\sim $0.5 倍分子离解能是比较合理的.     

高速冲击压缩梯恩梯的分子动力学模拟

采用反应力场分子动力学方法模拟了梯恩梯(2,4,6-trinitrotoluene,TNT) 冲击压缩过程. 冲击压缩完全时,体积压缩至原体积40%,梯恩梯分子分解完毕,体系压力达到峰值. 随后稀疏波反向拉伸致大量原子或分子基团飞溅至下游,同时压力开始卸载. 密度及粒子速度剖面显示压缩波后方密度较大,粒子基本处于静止状态,且压缩波内存在较大的粒子速度梯度. 早期化学反应特征是梯恩梯分子在冲击压缩作用下脱落H,O 原子后残基快速聚合形成较大的分子团簇,此阶段和平动—振动弛豫过程相关,并且分子由平动—振动模态转换的时间尺度为0.5 ps. 产物识别分析显示梯恩梯在高速冲击压缩下致C—H,O＝N 键断裂,脱落的原子部分形成OH,H₂,H₂O,N₂,部分H,O 原子游离在体系中. 含碳团簇分析显示,冲击压缩作用致体系中含碳团簇的摩尔质量逐渐累积. 体系内含碳团簇中O/C,H/C,N/C 原子数量比值逐渐趋于平衡(O/C=0.680,H/C=0.410,N/C=0.284),且均小于初始结构中的比值.      

高温非平衡流动中的氧分子振动态精细分析

高超声速流动在头激波压缩后常处于高温条件下的热化学非平衡状态.本文采用态-态方法和双温度模型计算分析了一维正激波后和高超声速钝体绕流驻点线上的氧气热化学非平衡流动.态-态方法将氧气的每个振动能级当成独立的组分,通过耦合Euler方程或驻点线上的降维Navier-Stokes方程,数值求解得到了高温流动中的精细热化学非平衡状态.而双温度模型假设氧气的振动能级服从B oltzmann分布,通过求解振动能方程得到振动温度.一维正激波后热化学松弛过程的计算结果表明,态-态计算预测的温度分布和氧原子浓度分布较好地吻合了文献中的实验结果,而经典的双温度模型的预测结果误差较大,且不同双温度模型的计算结果比较发散.态-态方法详细地给出了所有振动能级的变化过程.无论是正激波还是脱体激波后的流场,都是高振动能级首先得到激发;但是数密度大的低振动能级先达到热平衡,而高能级分子要经过很长距离后才能达到热平衡.在驻点附近,复合反应生成的氧气分子处于高振动能级,导致高振动能级分子数密度显著高于平衡分布.计算还发现,经典双温度模型的离解反应速率明显偏离态-态计算结果,无法准确体现振动离解耦合效应对离解反应速率的影响,但是Park双温度模型将离解失去的振动能取为0.3～0.5倍分子离解能是比较合理的.     

含氢原子缺陷晶界的剪切行为

针对4个α-Fe对称倾斜晶界,采用分子静力学考察了4个晶界中H原子偏析能的分布特征,并采用分子动力学方法研究了晶界内植入不同数量H原子对其在室温条件下剪切行为的影响.H原子通过随机方式植入界面内,利用植入H原子数量与晶界面积的比值来定义H原子面密度ρ.在含H原子晶界剪切行为分析过程中,重点考察了在不同H原子密度ρ下,4个晶界的初始塑性临界应力和晶界迁移位移的变化趋势以及4个晶界在加载过程中的微观变形机理.研究表明:晶界内的H原子偏析能明显偏低,4个晶界附近的H原子会自发向晶界内偏析;随着植入H原子数量的逐渐增多,晶界的初始塑性临界应力和后续变形阶段应力均会降低.晶界内植入H原子会从本质上改变晶界的微观变形机理,进而影响晶界在外载荷条件下的迁移属性.与不含H原子晶界的变形机理对比发现,加载过程中晶界的微结构会发生剧烈的演化,H原子的扩散和团簇化效应会导致晶界内出现纳米孔缺陷.     

双层金属纳米板界面能密度的尺寸效应

界面能密度是表征纳米复合材料与结构界面力学性质的重要物理量.采用分子动力学方法计算了不同面心立方金属晶体构成的双材料纳米薄板结构的界面能密度,分析了界面晶格结构形貌变化及界面效应对原子势能的影响.结果表明:双材料纳米薄板界面具有周期性褶皱状疏密相间的晶格结构形貌,界面上原子势能亦呈现周期性分布特性,而靠近界面的两侧原子势能与板内原子势能具有明显差异.拉格朗日界面能密度和欧拉界面能密度均随双层薄板厚度的增加而增加,最终趋向于块体双材料结构的界面能密度.     

用于C60纳米分子振动分析的碳-碳键合单元及坐标变换

C60是一种纳米分子,具有许多非常重要的物理化学性质,采用Raman光谱可以测得它的分子振动特征,正是这种振动特征可以明显地表征出它的分子结构和原子键合关系。本文基于分子力学的基本分析原理,给出一种用于描述碳-碳共价键在小位移情形下力能关系的计算单元,称为碳-碳键合单元,重点讨论该单元在实际建模过程中的坐标变换问题,将所建立的碳-碳键合单元用于C60纳米分子的振动分析,分别给出了C60纳米分子的Ag(1)、Ag(2)、Hg(1)三个特征振型和频率,并与群论的分析结果、Raman光谱实验结果进行比较,证明了所提出分析方法的正确性和实用性。     

Molecular dynamical study of the energy relaxation processes after heating the vibrational degree of freedom in a diatomic molecular crystal

Energy relaxation processes initiated by sudden heating of the vibrational degree of freedom were studied with molecular dynamical method. A unit cell of bee structure containing 128 diatomic molecules with periodic boundary conditions was considered. Compound Morse potential was assumed as the atom-atom interactions. It was found that the logarithra of the equilibration time depends linearly upon a factorf ₂₁ which is proportional to the frequency ratio of the intra- and inter-molecular vibrations. The project is supported by the National Natural Science Foundation of China.     

The game of futsal as an adaptive process

Some researchers have described team sports as complex, open, and hierarchical systems. This study aimed to investigate and describe how the game of futsal could be characterized as a dynamic adaptive process. One game, which included participation by two amateur teams, was analyzed by examining players' individual (space occupied, skills with and without ball) and collective actions (attacks and defenses). Data were collected through time-continuum notation, and were analyzed through frequencies and clustering, using trend analysis and multiple comparisons, and Ward's minimum variance method with Euclidean distance, respectively. Results revealed four attack patterns for each team, with four defense patterns for one (Blue), and seven for the other (Red), and they showed within-pattern variability. All were performed in an unpredictable manner, with no absolute correspondence between attacks and defenses. The futsal game as an adaptive process was characterized by changing intra- and inter-patterns.     

Mechanical and microstructural investigations of an austenitic stainless steel under non-proportional loadings in tension–torsion-internal and external pressure

This paper is concerned with the experimental behaviour of a 316 austenitic stainless steel at room temperature and under non-proportional cyclic and ratchet strainings in tension–torsion-internal and external pressures. The main investigations deal with the over-strengthening due to the multiaxiality of the loadings. A classification of the different kinds of cyclic tests can be established with respect to the increasing maximum over-strengthening. Concerning the ratchetting effect, from tests performed under in or out-of-phase cyclic tension–torsion plus a static stress due to internal pressure, it is shown that the rate of the diametrical ratchetting is an increasing function of the phase lag between the cyclic components. Dislocation substructures resulting from cyclic and ratchetting tests are investigated and various kinds of microstructures are reported. An analysis of these microstructures shows that the over-strengthening is not solely related to the slip multiplicity but also to the development of heterogeneous substructures. It has been also possible to evaluate the intra- and inter-granular back stresses and the effective stress as a function of the strengthening.     

Thermogram-based estimation of foot arterial blood flow using neural networks

The altered blood flow in the foot is an important indicator of early diabetic foot complications. However, it is challenging to measure the blood flow at the whole foot scale. This study presents an approach for estimating the foot arterial blood flow using the temperature distribution and an artificial neural network. To quantify the relationship between the blood flow and the temperature distribution, a bioheat transfer model of a voxel-meshed foot tissue with discrete blood vessels is established based on the computed tomography (CT) sequential images and the anatomical information of the vascular structure. In our model, the heat transfer from blood vessels and tissue and the inter-domain heat exchange between them are considered thoroughly, and the computed temperatures are consistent with the experimental results. Analytical data are then used to train a neural network to determine the foot arterial blood flow. The trained network is able to estimate the objective blood flow for various degrees of stenosis in multiple blood vessels with an accuracy rate of more than 90%. Compared with the Pennes bioheat transfer equation, this model fully describes intra- and inter-domain heat transfer in blood vessels and tissue, closely approximating physiological conditions. By introducing a vascular component to an inverse model, the blood flow itself, rather than blood perfusion, can be estimated, directly informing vascular health.     

International cooperation and networking in genetic health care provision: issues arising from the genetic services plan for the Emilia-Romagna region, Italy

The aims of this report are to describe the genetic plan for Emilia-Romagna, a region in Italy, and to contribute to the international exchange of information on developing and applying policy frameworks to provide high-quality and comprehensive genetic health care in the publicly funded health systems. At the present time there is no national policy for genetic medicine in Italy, and only two regions, Emilia-Romagna and Liguria, have formally agreed to a strategic plan for health care in genetics. The current provision of genetic services in Emilia-Romagna is described focusing on the intra- and inter-organizational linkages to ensure a comprehensive system of coordinated activities. Strengths and implementation areas are highlighted. Points that must be solved within the regional or national context are the definition of the level of assistance required in genetic medicine, the formal professional recognition of the genetic counselor and the adjustment of the billing mechanisms to the complexities of clinical genetic services. Issues that need to be addressed at a wider level include full assessment of genetic tests before their introduction into clinical practice, networking to provide tests for the rarest genetic diseases, consensus on fundamental terminology and clinical and administrative data sets to promote a cohesive framework for the flow of information throughout the health care systems with respect to genetics.     

Development of inter- and intragranular stresses during switching of ferroelectric polycrystals

Ferroelectrics are crystalline inorganic materials consisting of domains with different directions of spontaneous polarization. By application of sufficiently high electric fields, these domains can switch into a common direction, thus making the material piezoelectric. Due to ferroelasticity, the domains can be also switched into different states by the application of mechanical stress. In polycrystalline materials, as used in most applications, electric and stress fields interact so as to maintain compatibility. We study the influence of grain-to-grain interactions on the overall and local switching behavior and in particular the induced stresses inside grains and across grain boundaries. The behavior inside each grain is represented by the single-crystal model of [Huber, J.E., Fleck, N.A., Landis, C.M., McMeeking, R.M., 1999. A constitutive model for ferroelectric polycrystals. Journal of the Mechanics and Physics of Solids 47 (8), 1663–1697] and the polycrystal response is obtained through a two-dimensional multi-grain model in which grains are represented individually. We investigate the effect of random grain orientations, both in the plane of consideration and in three directions, and compare plane strain with plane stress conditions. It is found that the overall piezoelectric response under electric loading is not dependent only on the intra- and intergranular stresses in the plane but is also significantly affected by stresses in through-thickness direction.     

Exploiting the subharmonic parametric resonances of a buckled beam for vibratory energy harvesting

The potential of harvesting vibratory energy via a bistable beam subjected to subharmonic parametric excitations is investigated. The vibrating structure is a buckled beam with two stable equilibria separated by a potential barrier. The beam is subjected to a superposition of a static axial load beyond its buckling load and a harmonic axial excitation whose frequency is around twice the frequency of the buckled beam’s first vibration mode. A macro-fiber composite patch is attached to one side of the beam to convert the strain energy resulting from the beam’s oscillation into electricity. The study considers two regimes of excitations: an amplitude sweep and a frequency sweep. In the first regime, the amplitude of excitation is quasi-statically varied while the excitation frequency is tuned at twice the natural frequency of the first vibration mode. In the second regime, the excitation frequency is swept forward and backward around the subharmonic resonant frequency while the amplitude of excitation is kept constant. A theoretical model which governs the electromechanical coupling of the transverse vibrations of the beam and the output voltage is used to monitor the response as the excitation parameters are changed. An experimental setup is also built and a series of tests is performed to validate the theoretical findings. It is shown that, depending on the amplitude and frequency of excitation, the harvester can perform small-amplitude periodic intra-well motion, intra- and inter-well chaotic motions, as well as periodic inter-well motions. Experimental results also show that, as compared to the classical linear resonance, utilizing the sub-harmonic resonance of a bistable energy harvesters can result in a broadband frequency response.     

Flow Partitioning in Fully Saturated Soil Aggregates

Microbes play an important role in facilitating organic matter decomposition in soils, which is a major component of the global carbon cycle. Microbial dynamics are intimately coupled to environmental transport processes, which control access to labile organic matter and other nutrients that are needed for the growth and maintenance of microorganisms. Transport of soluble nutrients in the soil system is arguably most strongly impacted by preferential flow pathways in the soil. Since the physical structure of soils can be characterized as being formed from constituent micro-aggregates which contain internal porosity, one pressing question is the partitioning of the flow among the “inter-aggregate” and “intra-aggregate” pores and how this may impact overall solute transport within heterogeneous soil structures. The answer to this question is particularly important in evaluating assumptions to be used in developing upscaled simulations based on highly resolved mechanistic models. In our synthetic model of soils, firstly we statistically generated a number of micro-aggregates containing internal pores. Then we constructed a group of diverse multi-aggregate structures with different packing ratios by stacking those micro-aggregates and varying the size and shape of inter-aggregate pore spacing between them. We then performed pore-scale flow simulations using computational fluid dynamics methods to determine the flow patterns in these aggregate-of-aggregates structures and computed the partitioning of the flow through intra- and inter-aggregate pores as a function of the spacing between the aggregates. The results of these numerical experiments demonstrate that soluble nutrients are largely transported via flows through inter-aggregate pores. Although this result is consistent with intuition, we have also been able to quantify the relative flow capacity of the two domains under various conditions. For example, in our simulations, the flow capacity through the aggregates (intra-aggregate flow) was less than 2 % of the total flow when the spacing between the aggregates was larger than $18\,\upmu \hbox {m}$ . Inter-aggregate pores continued to be the dominant flow pathways even at much smaller spacing; intra-aggregate flow was less than 10 % of the total flow when the inter- and intra-aggregate pore sizes were comparable. Although the results may not be exactly the same as those obtained from actual soil systems, such studies are making it possible to identify which model upscaling assumptions are realistic and what computational methods are required for detailed numerical investigation of hydrodynamics and microbial carbon cycling dynamics in soil systems.     

A theory of grain boundaries that accounts automatically for grain misorientation and grain-boundary orientation

This work is an attempt to answer the question:

Is there a physically natural method of characterizing the possible interactions between the slip systems of two grains that meet at a grain boundary—a method that could form the basis for the formulation of grain-boundary conditions?

Here we give a positive answer to this question based on the notion of a Burgers vector as described by a tensor field G on the grain boundary [Gurtin, M.E., Needleman, A., 2005. Boundary conditions in small-deformation single-crystal plasticity that account for the Burgers vector. J. Mech. Phys. Solids 53, 1-31]. We show that the magnitude of G can be expressed in terms of two types of moduli: inter-grain moduli that characterize slip-system interactions between the two grains; intra-grain moduli that for each grain characterize interactions between any two slip systems of that grain.We base the theory on microscopic force balances derived using the principle of virtual power, a version of the second law in the form of a free-energy imbalance, and thermodynamically compatible constitutive relations dependent on G and its rate. The resulting microscopic force balances represent flow rules for the grain boundary; and what is most important, these flow rules account automatically—via the intra- and inter-grain moduli—for the relative misorientation of the grains and the orientation of the grain boundary relative to those grains.