Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Electroosmotic flow analysis of a branched U-turn nanofluidic device.

In this paper, we present the analysis of electroosmotic flow in a branched -turn nanofluidic device, which we developed for detection and sorting of single molecules. The device, where the channel depth is only 150 nm, is designed to optically detect fluorescence from a volume as small as 270 attolitres (al) with a common wide-field fluorescent setup. We use distilled water as the liquid, in which we dilute 110 nm fluorescent beads employed as tracer-particles. Quantitative imaging is used to characterize the pathlines and velocity distribution of the electroosmotic flow in the device. Due to the device's complex geometry, the electroosmotic flow cannot be solved analytically. Therefore we use numerical flow simulation to model our device. Our results show that the deviation between measured and simulated data can be explained by the measured Brownian motion of the tracer-particles, which was not incorporated in the simulation.

新疆天山中段北部空中花粉数量的时空变化及其气候与植被指示意义

空中花粉是植被类型、气候状况与大气环境质量的指示物之一。空中花粉雨的取样实验对化石花粉谱的解释和古植被的恢复具有指导意义，因此空中花粉分析成为第四纪孢粉学和古生态学研究的有效辅助手段。本研究在新疆天山中段北坡进行了短期的空中花粉监测（2001年7月~2006年7月），目的是获得局域性和区域性植被所散发的花粉类型及其数量信息，并探讨花粉数量的植被与气候指示意义、花粉传播以及受环境条件影响的程度，同时分析和检测花粉浓度受气候条件的影响情况。空中花粉的收集使用Cour-type捕捉器，分别在3个不同海拔梯度进行5年连续的空中花粉收集（夏秋季节每周一个样品，冬春季节每两周一个样品）。取样地点分别是新疆天山中段北部的天池气象观测站（43°53'58.38"N, 88°07'15.75"E , 海拔1942.5m）、中科院阜康荒漠生态系统定位站（44°17'27.41"N, 87°55'52.65"E, 海拔477m）和准噶尔盆地古尔班通古特沙漠南缘的北沙窝试验站(44°22'40.74"N, 87°55'9.74"E, 海拔443m），取样点的植被带跨度天山北坡的森林草原到低海拔的典型荒漠。 光学显微镜鉴定的空中花粉主要有43种类型（24科30属），而蕨类、苔藓与真菌孢子数量较少。孢粉类型多样性指数为2.45（Shannon Index）。显然，从样品中所鉴定的空中花粉种类与所观察的植物种类有很大的差距。花粉类型与数量在三个不同海拔梯度的取样点上也有明显差异。天池取样点的花粉类型较丰富，与天山北坡垂直带植被分布以及丰富的植被成分相对应，花粉的优势种类为雪岭云杉(Picea schrenkiana)、蒿属(Artemisia)、藜科(Chenopodiaceae)、柽柳科(Tamaricaceae)和麻黄属(Ephedra)，高代表性的外源荒漠花粉类型“削弱了”本地花粉类型的代表性;阜康与北沙窝取样点的花粉类型主要来自荒漠成分的藜科、蒿属、麻黄属、蒺藜科(Zygophyllaceae, 白刺属Nitraria为主）、柽柳科（柽柳属为主）、蓼科(Polygonaceae, 沙拐枣属Calligonum为主）等耐旱植物。花粉数量与植被数量并非简单的线性关系。空中和表土花粉的数量分析表明，藜科、蒿属、麻黄属花粉具有超代表性;雪岭云杉花粉的代表性适中;禾本科(Gramineae)、榆属(Ulmus)、白刺属、柽柳科、沙拐枣属花粉代表性较差。 5年平均花粉浓度大小依次是阜康（81.668 grains/100m3）>天池（51.726 grains/100m3）>北沙窝（45.7685 grains/100m3）。蒿属花粉的峰值出现在秋季，并且出现双峰现象（可能与不同蒿类花期分布不均有关），而其它木本和草本类植物花粉浓度的峰值为单峰，具有明显的季节性，春夏之交开花的桦木属、榆属等类型较为明显。藜科花粉的峰值出现在夏季，麻黄和柽柳的峰值出现在盛夏，桦木属、柳属Salix、雪岭云杉等花粉浓度峰值出现在初夏，与其花期物候相对应。木本植物花粉以雪岭云杉为主，其次为桦木属(Betula)、榆属、柳属、胡颓子科(Elaeagnaceae)花粉，柳属花粉百分比在三个取样点分配比较均匀，桦木属花粉在空间分布上差异明显，与植物分布数量相关。胡颓子科的花粉出现时间短，数量也较少。榆属花粉出现的季节性明显，代表性也较差。因此解释地层中出现类似的低代表性和高代表性的花粉类型时，需要注意其百分比数量的适当校正。木本植物花粉百分比随海拔高度变化成正比关系，对植被的指示性较好。雪岭云杉的年平均花粉浓度在天池取样点明显高于其它两个取样点，5年的平均花粉浓度和百分比与海拔高度呈正比。天池取样点的百分比最高为28.85%，平均为21.15%，而北沙窝与阜康两地5年平均百分比含量分别为0.69%和1.57%，这种时空变化规律与植被数量的关系密切。藜科花粉百分比在阜康和北沙窝取样点占绝对优势，5年的平均花粉浓度与海拔高度呈反比。蒿属花粉年平均浓度与海拔高度关系微弱（R2=0.04，p =0.46），而花粉百分比与海拔高度有显著的线性正比关系（R2=0.72，p<0.0001）。但在低海拔的两个取样点之间差异不明显。 年平均花粉百分比和花粉浓度随海拔梯度而变化，主要花粉类型的变化规律存在差异。暗针叶林雪岭云杉花粉的年平均百分比在低海拔的阜康和北沙窝地区低于3%，在盛花期的6月初，低海拔的取样点也未见超过5%，雪岭云杉花粉的传播在研究区范围内数量分布变化较大，再次表明该类型的花粉在原地沉积效率很高。空中花粉数量能够较好地指示主要的植被带，盛花期内50%以上的雪岭云杉花粉含量则指示了雪岭云杉森林植被带，而高含量的蒿属植物花粉指示了天山山前冲积平原上的蒿类荒漠，相反，高含量的藜科花粉代表了低海拔地区的荒漠。雪岭云杉花粉百分比与浓度均与海拔高度呈显著的线性正比关系，表明雪岭云杉花粉传播的局限性。主要的非木本植物藜科花粉的浓度与海拔高度成反比，蒿属则相反，表明藜科与蒿属花粉在研究区具有很好的植被与气候指示意义。 花粉绝对数量、百分比、浓度具有明显的年际变化，其原因与气候状况的变化有关，年平均花粉浓度、主要类型的花粉浓度与气候参数（降水量、平均温度、最高和最低温度、相对湿度等）的相关分析表明，降水量和湿度与花粉浓度呈负相关程度较高，与其它气候参数则呈显著的正相关。干旱指数、花粉比值、花粉百分比（AP，NAP）与七月份平均气温，年平均降水量的相关系数（Pearson correlation），Ar/Ch与七月平均温度在0.01水平上呈显著的正相关（R2=0.894）, 与年平均降水量在0.01水平上呈显著的负相关（R2=0.874）。AP花粉百分比与七月份平均温度呈显著的负相关（R2=0.71, p<0.0001），与年降水量呈正相关（R2=0.43, p=0.01），而NAP花粉正相反。利用短期监测的空中花粉雨数据计算得到的花粉比值以及干旱指数在研究区具有明确的指示意义，尤其是干旱指数、Ar/Ch、Ar/Ep，这些都可为表土花粉、植被与气候关系模型的建立提供重要的参考信息。 气候参数在很大程度上影响大气花粉的浓度，而风速和风向对空中花粉的传播、散布影响较大，花粉的来源与传播受风向和风速的控制。不同取样点的空中花粉数量差异受地形条件影响很明显，这种差异也可利用地形空气动力学特征的差异来解释，天池监测站因“逆坡”（upslope）的气流促进了低海拔的花粉流向高海拔传播。 研究区的空中花粉数量信息是研究表土花粉、植被和气候关系以及第四纪古生态学的重要基础。本研究提高了对研究区空中孢粉的类型及其传播规律的认识和理解，增加了解空中花粉受环境影响的主要因素及其影响程度，对地层孢粉类型鉴定和花粉数据的解释提出指导性建议，对本地区的古植被与古环境研究增加现代孢粉学的参考依据和信息，并可为建立区域性的现代孢粉－植被－气候关系模型提供可靠依据。 同时，本报告也讨论了存在问题和不足，并提出了今后工作的可能完善方案。

Mapping forces in 3D elastic assembly of grains

Our understanding of the elasticity and rheology of disordered materials, such as granular piles, foams, emulsions or dense suspensions relies on improving experimental tools to characterize their behaviour at the particle scale. While 2D observations are now routinely carried out in laboratories, 3D measurements remain a challenge. In this paper, we use a simple model system, a packing of soft elastic spheres, to illustrate the capability of X-ray microtomography to characterise the internal structure and local behaviour of granular systems. Image analysis techniques can resolve grain positions, shapes and contact areas; this is used to investigate the material's microstructure and its evolution upon strain. In addition to morphological measurements, we develop a technique to quantify contact forces and estimate the internal stress tensor. As will be illustrated in this paper, this opens the door to a broad array of static and dynamical measurements in 3D disordered systems

INFLUENCE OF ATMOSPHERIC HUMIDITY ON THE ABRASIVE WEAR OF METALS.

A pin-on-disc apparatus has been used to obtain continuous simultaneous measurements of the wear and friction (sliding force) behaviour of metals on bonded silicon carbide abrasive paper under conditions of controlled humidity. Iron, mild steel, and copper exhibit qualitatively similar wear behaviour; the wear rate decreases progressively with the number of passes over the same track. In contrast, the wear rate of titanium remains constant. Variation in atmospheric humidity has little effect on the wear rates of copper or titanium, although a slight effect was found in mild steel and iron. Refs.

INFLUENCE OF ATMOSPHERIC COMPOSITION ON THE ABRASIVE WEAR OF TITANIUM AND Ti-6Al-4V.

A pin-on-disc apparatus has been used to investigate the wear and friction (sliding force) behavior of metals on bonded silicon carbide and alumina papers under conditions of controlled atmospheric composition. The wear rates of both commercial purity titanium and the alloy Ti-6%Al-4%V tested in air were found to remain constant with time, in contrast with the behavior of other metals tested under similar conditions, which exhibited a progressive decrease in wear rate with increasing number of passes along the same track. It is proposed that the concentration of interstitial nitrogen and oxygen in the worn metal surface, which largely determines its mechanical properties, strongly influences both the ductility of the abraded material and the force of adhesion between the metal and the abrasive particles. Parallels are drawn between abrasive wear and machining to illustrate the importance of oxygen at the interface between workpiece and tool surfaces.

Abrasive wear of steel during rolling-sliding contact with rock counterfaces

In many mining operations (e.g. excavation, drilling, tunnelling, rock crushing) metallic components are forced against abrasive rocks in a complex motion. This study examines the relative importance of combined rolling and sliding motion in the two-body abrasive wear of a low carbon tempered martensitic steel against rock counterfaces. A novel wear test rig has been used to vary the amount of rolling and sliding motion between a rotating steel cylinder and a counter-rotating sandstone (highly abrasive) or limestone (much less abrasive) disc. Weight-loss measurements reveal that the wear rate of the steel increases as the amount of motion against the rock counterface is reduced from pure sliding to approximately 50% sliding (and approximately 50% rolling). Scanning electron microscopy shows that when the amount of motion is reduced from pure sliding to approximately 50% sliding the topographical and sub-surface physical properties of the worn steel and rock surfaces are modified.