There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

XI. STRATEGIES FOR IMPROVING DIABETES CARE D iabetes is a chronic illness that requires continuing medical care and patient self-management education to prevent acute complications and to reduce the risk of long-term complications. Diabetes care is complex and requires that many issues, beyond glycemic control, be addressed. A large body of evidence exists that supports a range of interventions to improve diabetes outcomes. These standards of care are intended to provide clinicians, patients, researchers, payors, and other interested individuals with the components of diabetes care, treatment goals, and tools to evaluate the quality of care. While individual preferences, comorbidities, and other patient factors may require modification of goals, targets that are desirable for most patients with diabetes are provided. These standards are not intended to preclude more extensive evaluation and management of the patient by other specialists as needed. For more detailed information, refer to Bode (Ed.): Medical Management of Type 1 Diabetes (1), Burant (Ed): Medical Management of Type 2 Diabetes (2), and Klingensmith (Ed): Intensive Diabetes Management (3). The recommendations included are diagnostic and therapeutic actions that are known or believed to favorably affect health outcomes of patients with diabetes. A grading system (Table 1), developed by the American Diabetes Association (ADA) and modeled after existing methods, was utilized to clarify and codify the evidence that forms the basis for the recommendations. The level of evidence that supports each recommendation is listed after each recommendation using the letters A, B, C, or E.

Standards of Medical Care in Diabetes

: 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

This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction cellulose composites. Additionally, advances in predictive modeling from molecular dynamic simulations of crystalline cellulose to the continuum modeling of composites made with such particles are reviewed (392 references).

/pdf/cellulose-nanomaterials-review-structure-properties-and-2z8x922p3v.pdf

Cellulose nanomaterials review: structure, properties and nanocomposites

Practical Computation of Two‐Dimensional Correlation Spectra

Functional medical diagnosis by laser molecular spectroscopy together with new spectral analysis methods has recently made remarkable progress because of three major reasons. One is rapid development of laser technology. A variety of new lasers including new semiconductor lasers and tunable lasers have become available in laser spectroscopy of biomedical samples. In the field of biomedical spectral analysis, the advances in near-infrared (NIR) lasers have been very important. The other is the progress in detectors and spectrometers such as CCD and multichannel spectrometers in the NIR region. Yet another is the development of spectral analysis methods such as chemometrics, neural network, and two-dimensional correlation spectroscopy. The main purpose of this review paper is to report the progress in the modern spectral analysis methods and their applications to the field of medical functional diagnosis.

Laser Spectral Analysis of Biomedical Materials-Functional Diagnosis by Laser Spectroscopy and New Spectral Analysis Methods

Characterization of Polymer Blends by Infrared, Near‐Infrared, and Raman Imaging

This study has investigated hydrophilicity changes and their inhomogeneity of TiO2 films on Pyrex glasses by near-infrared (NIR) spectral imaging. Near-infrared spectra of TiO2 films in the 9000-4000 cm(-1) region were measured using a newly developed NIR camera named Compovision. A band in the 5400-4800 cm(-1) region, which is assigned to a combination (ν2 + ν3) mode of bending (ν2) and antisymmetric stretching (ν3) modes of the H2O molecule, was clearly identified and its intensity increased with time in the air. It is interesting that the increased rate rose with ultraviolet (UV) light irradiation (300-400 nm, 1 mW cm(-2)) compared to without UV light irradiation. This result suggested that the hydrophilicity of TiO2 was enhanced about twice upon the UV light irradiation. Moreover, the NIR images clarified spatial distributions of the hydrophilicity on the TiO2 surface with a significantly wide area (20 × 40 mm) and a high speed (within 5 s for one image). This rapid imaging system enabled us to detect the hydrophilicity change during only 1 min. The potential of this camera is quite superior, not only for basic research, but also for diverse industrial applications.

Imaging of Hydrophilicity and its Inhomogeneity on a Titanium Dioxide Film Exposed to Ultraviolet Irradiation Using a Newly Developed Near-Infrared Camera.

Preface for 2DCOS-3 Conference

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