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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

National Institute of Standards and Technology における超伝導研究及び生活

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Over the last two decades, our understanding of soot formation has evolved from an empirical, phenomenological description to an age of quantitative modeling for at least small fuel compounds. In this paper, we review the current state of knowledge of the fundamental sooting processes, including the chemistry of soot precursors, particle nucleation and mass/size growth. The discussion shows that though much progress has been made, critical gaps remain in many areas of our knowledge. We propose the roles of certain aromatic radicals resulting from localized π electron structures in particle nucleation and subsequent mass growth. The existence of these free radicals provides a rational explanation for the strong binding forces needed for forming initial clusters of polycyclic aromatic hydrocarbons. They may also explain a range of currently unexplained sooting phenomena, including the large amount of aliphatics observed in nascent soot formed in laminar premixed flames and the mass growth of soot in the absence of gas-phase H atoms. While the above suggestions are inspired, to an extent, by recent theoretical findings from the materials research community, this paper also demonstrates that the knowledge garnered through our longstanding interest in soot formation may well be carried over to flame synthesis of functional nanomaterials for clean and renewable energy applications. In particular, work on flame-synthesized thin films of nanocrystalline titania illustrates how our combustion knowledge might be useful for developing advanced yet inexpensive thin-film solar cells and chemical sensors for detecting gaseous air pollutants.

Formation of nascent soot and other condensed-phase materials in flames

https://ctflab.mae.cornell.edu/papers/Desjardins%20et%20al..%202008.%20High%20order%20conservative%20finite%20difference%20scheme%20for%20variable%20density%20low%20Mach%20number%20turbulent%20flows.pdf

High order conservative finite difference scheme for variable density low Mach number turbulent flows

https://pepiot.mae.cornell.edu/pdf/Blanquart_CF_2009.pdf

Guillaume Blanquart

Papers

High order conservative finite difference scheme for variable density low Mach number turbulent flows

Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors

A consistent chemical mechanism for oxidation of substituted aromatic species

Hybrid Method of Moments for modeling soot formation and growth

On the formation and early evolution of soot in turbulent nonpremixed flames