Molecular speeds

Specific base catalysis, 264, 268 Specific rate, 13 Spectroscopy, 153 Speed, molecular, 189 Spin, nuclear, 153 Spin echo technique, 172 Spin-lattice relaxation, 157, 161, 164, 172... 

Shoemaker, B.A., Portman, J.J., Wolynes, P.G. Speeding molecular recognition by using the folding funnel The fly-casting mechanism. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 8868-73. 

Atmospheric pressure is what we feel as a result of high-speed molecular collisions with the air molecules in the atmosphere around us. Brownian motion also shows the cfTccts of molecular collisions on the (random) motion of small particles. 

Thus, the results herein support Che conclusion that Improved FOY texturing, as measured by reduced broken filament counts, can be attained via Increases In either the spun yarn amorphous orientation or crystalline content. These desired morphological changes can be achieved via Increased spinning speed, molecular weight, capillary diameter, and reduced melt tonperature. The applicability of these polyester conclusions for other synthetic fibers Is under study and will be reported in the future. 

The mean free path of molecules Pore diameter Knudsen number Pore tortuosity Average molecular speed Molecular mass Surface concentration of pores Pressure drop across the membrane Membrane thickness... 

Since fracture energy is affected by the molecular weight, crack speed, molecular orientation, etc., ideally we should rank fracture energies of glassy polymers under the same conditions. Since this is not possible when literature values are compared, we attempt to use the range of fracture energies instead of a single value for each polymer. 

Abstract. Molecular dynamics (MD) simulations of proteins provide descriptions of atomic motions, which allow to relate observable properties of proteins to microscopic processes. Unfortunately, such MD simulations require an enormous amount of computer time and, therefore, are limited to time scales of nanoseconds. We describe first a fast multiple time step structure adapted multipole method (FA-MUSAMM) to speed up the evaluation of the computationally most demanding Coulomb interactions in solvated protein models, secondly an application of this method aiming at a microscopic understanding of single molecule atomic force microscopy experiments, and, thirdly, a new method to predict slow conformational motions at microsecond time scales. 

The PEOE procedure has been incorporated into practically ah molecular modeling packages, e.g., SYBYL of Tripos and Catalyst of Accelrys, because of its high speed and the quality of the charge values obtained. 

To this pom t, th e basic approxmi alien is th at th e total wave I lnic-tion IS a single Slater determinant and the resultant expression of the molecular orbitals is a linear combination of atomic orbital basis functions (MO-LCAO). In other words, an ah miiio calculation can be initiated once a basis for the LCAO is chosen. Mathematically, any set of functions can be a basis for an ah mitio calculation. However, there are two main things to be considered m the choice of the basis. First one desires to use the most efficient and accurate functions possible, so that the expansion (equation (49) on page 222). will require the few esl possible term s for an accurate representation of a molecular orbital. The second one is the speed of tW O-electron integral calculation. 

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