Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

‡We describe the use of singular value decomposition in transforming genome-wide expression data from genes 3 arrays space to reduced diagonalized ‘‘eigengenes’’ 3 ‘‘eigenarrays’’ space, where the eigengenes (or eigenarrays) are unique orthonormal superpositions of the genes (or arrays). Normalizing the data by filtering out the eigengenes (and eigenarrays) that are inferred to represent noise or experimental artifacts enables meaningful comparison of the expression of different genes across different arrays in different experiments. Sorting the data according to the eigengenes and eigenarrays gives a global picture of the dynamics of gene expression, in which individual genes and arrays appear to be classified into groups of similar regulation and function, or similar cellular state and biological phenotype, respectively. After normalization and sorting, the significant eigengenes and eigenarrays can be associated with observed genome-wide effects of regulators, or with measured samples, in which these regulators are overactive or underactive, respectively.

Singular Value Decomposition for Genome-Wide Expression Data Processing and Modeling

Preface 1.General Considerations 2.Basic Processes in Atomization 3.Drop Size Distributions of Sprays 4.Atomizers 5.Flow in Atomizers 6.Atomizer Performance 7.External Spray Charcteristics 8.Drop Evaporation 9.Drop Sizing Methods Index

Atomization and Sprays

To improve the performance of particle image velocimetry in measuring instantaneous velocity fields, direct cross-correlation of image fields can be used in place of auto-correlation methods of interrogation of double- or multiple-exposure recordings. With improved speed of photographic recording and increased resolution of video array detectors, cross-correlation methods of interrogation of successive single-exposure frames can be used to measure the separation of pairs of particle images between successive frames. By knowing the extent of image shifting used in a multiple-exposure and by a priori knowledge of the mean flow-field, the cross-correlation of different sized interrogation spots with known separation can be optimized in terms of spatial resolution, detection rate, accuracy and reliability.

Theory of cross-correlation analysis of PIV images : Image analysis as measuring technique in flows

流体力学杂志“Journal of Fluid Mechanics”由剑桥大学教授George Batchelor在1956年5月创办，在国际流体力学界享有很高的学术声望，被公认为是流体力学最著名的学术刊物之一，2005年的影响因子为2．061，雄居同类期刊之首．在它创刊50周年之际，2006年5月JFM出版了第554卷的纪念特刊，其中刊登了现任主编（美国西北大学S．H．Davis教授和英国剑桥大学T．J．Pedley教授）合写的述评：“Editorial：JFM at50”，以JFM为背景，从独特的视角对近50年来流体力学的发展进行了简明的回顾和展望，并归纳了一系列非常有启发性的有趣统计数字．2006年7月21日在剑桥大学应用数学和理论物理研究所（DAMTP）举行了创刊50周年的庆祝会．下午2点，JFM的新老编辑和来宾会聚一堂，Pedley教授致开幕词，其后是5个精彩的报告：The mysterious rattleback and its fluid counterpart（Keith Moffatt），Developments in shear instabilities（Patrick Huerre），Falling clouds（Elisabeth Guazzelli），Ecotectural fluid mechanics（Paul Linden），The success of JFM（Herbert Huppert），最后由Davis教授致闭幕词．

Journal of Fluid Mechanics创刊50周年

Optically transparent liquid marbles were made from water and glycerol drops embedded in surface-treated fumed silica nanoparticles. The mechanical robustness of such liquid marbles is shown to be greater than similar marbles made from microparticulate poly(tetrafluoroethylene), both under compressive and tensile loading conditions. Using liquid evaporation data and environmental scanning electron microscope images, we demonstrate that their robustness may be attributed to a nanoparticulate elastic thin film that self-assembles on the liquid-vapor interface.

Mechanically robust nanoparticle stabilized transparent liquid marbles

https://pubs.acs.org/doi/pdf/10.1021/la7022117

Comment on How Wenzel and Cassie Were Wrong by Gao and McCarthy.

Evaporation of sessile drops on micro-patterned surfaces is investigated over a range of heterogeneity length scales and solid area fractions. The surface topology is generated by a uniform arrangement of square pillars or square holes. The evaporation process is captured using high resolution imaging techniques and later post-processed for such information as contact angle, contact circle diameter and drop volume. It is observed that two distinct phases of evaporation existed for all substrate characteristics: pinned triple line (TL) phase and moving TL phase. In both phases, the process follows a linear decrease of surface area. The dimensionless evaporation rate constant is found to be higher during the moving TL phase in comparison with the pinned TL phase. In addition, it is found that the triple line topology has no effect on the evaporation rate constant.

/pdf/evaporating-drops-on-patterned-surfaces-transition-from-2jbn8w0ka6.pdf

Evaporating drops on patterned surfaces: Transition from pinned to moving triple line

Cassie-Baxter theory has traditionally been used to study liquid drops in contact with microstructured surfaces. The Cassie-Baxter theory arises from a minimization of the global Gibbs free energy of the system but does not account for the topology of the three-phase contact line. We experimentally compare two situations differing only in the microstructure of the roughness, which causes differences in contact line topology. We report that the contact angle is independent of area void fraction for surfaces with microcavities, which correspond to situations when the advancing contact line is continuous. This result is in contrast with Cassie-Baxter theory, which uses area void fraction as the determining parameter, regardless of the type of roughness.

/pdf/effect-of-three-phase-contact-line-topology-on-dynamic-58v2v9l8ac.pdf

Effect of three-phase contact line topology on dynamic contact angles on heterogeneous surfaces.

A linear model describing the instability behavior of annular, swirling, inviscid sheets subject to inner and outer gas flows of differing velocities is presented The model considers three‐dimensional disturbances and contains previous flat sheet, cylindrical jet, and annular jet analyses as limiting cases Model predictions show that, in the absence of swirl, (i) an increase in axial Weber number causes the range of unstable axial disturbance modes to increase, (ii) when the axial Weber numbers are small (<8), inner gas flows lead to slightly faster growing axial instability modes than outer gas flows at equivalent inner and outer Weber numbers, but inner and outer gas flows have the same effect when Weber numbers are high (≳10), (iii) the wavenumber for the axial mode having the highest growth rate decreases with a decrease in axial Weber number, (iv) an increase in the density of the atomizing gas results in a slight increase in the wavenumber of the axial disturbance mode having the highest growth rate When swirl is present, model predictions demonstrate that (v) swirl reduces the wavenumber for the axial disturbance mode having the highest growth rate and reduces growth rates as well, (vi) an increase in the swirl Weber number beyond the stabilizing region increases the range of unstable axial and circumferential modes and increases growth rates as well for nonzero axial Weber numbers, (vii) increasing the swirl Weber number increases the axial wavenumber for the disturbance mode having the highest growth rate, but a circumferential mode number of zero is retained until the swirl Weber number exceeds about 8, at which point the axial wavenumber for the disturbance having the highest growth rate falls to zero and the circumferential wavenumber jumps to a finite value of n at which time further increases in swirl Weber number serve to increase n, (viii) up to two local nondimensional growth rate maxima can exist, and the instability domain can be simply connected or can consist of two separate regions separated by an area where disturbances are stable The topology of the growth rate surface depends on the ratio of the annulus inner to outer radii These findings are used to explain some observations of practical atomizer performance

http://apm.iitm.ac.in/fmlab/mvp/files/Physof%20Fluids_mahesh.pdf

Mahesh V. Panchagnula

Papers

Mechanically robust nanoparticle stabilized transparent liquid marbles

Comment on How Wenzel and Cassie Were Wrong by Gao and McCarthy.

Evaporating drops on patterned surfaces: Transition from pinned to moving triple line

Effect of three-phase contact line topology on dynamic contact angles on heterogeneous surfaces.

On the three‐dimensional instability of a swirling, annular, inviscid liquid sheet subject to unequal gas velocities