Wavefront propagation and imaging through cirrus clouds

1999 ◽  
Author(s):  
Barbara T. Landesman ◽  
Peter J. Kindilien ◽  
Charles L. Matson
Author(s):  
Yudong Qiu ◽  
Daniel Smith ◽  
Chaya Stern ◽  
mudong feng ◽  
Lee-Ping Wang

<div>The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.</div><div>Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.</div><div>To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.</div><div>However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.</div><div>In this paper we propose a systematic and versatile workflow called \textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.</div><div>The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.</div><div>The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.</div>


1971 ◽  
Vol 28 (8) ◽  
pp. 1513-1515 ◽  
Author(s):  
Stephen K. Cox
Keyword(s):  

1995 ◽  
Author(s):  
Joseph G. Shanks ◽  
David K. Lynch

2005 ◽  
Vol 22 (1) ◽  
pp. 18-29 ◽  
Author(s):  
Ulrich Leiterer ◽  
Horst Dier ◽  
Dagmar Nagel ◽  
Tatjana Naebert ◽  
Dietrich Althausen ◽  
...  

Abstract Routine radiosonde relative humidity (RH) measurements are not reliable as they are presently used in the global upper-air network. The new Lindenberg measuring and evaluation method, which provides RH profile measurements with an accuracy of ±1% RΗ in the temperature range from 35° to −70°C near the tropical tropopause is described. This Standardized Frequencies (FN) method uses a thin-film capacitive polymer sensor of a modified RS90-H Humicap radiosonde. These research humidity reference radiosondes (FN sondes) are used to develop a correction method for operational RS80-A Humicap humidity profiles. All steps of correction and quality control for RS80-A radiosondes are shown: ground-check correction, time-lag and temperature-dependent correction, and the recognition of icing during the ascent. The results of a statistical comparison between FN sondes and RS80-A sondes are presented. Corrected humidity data of operational RS80-A sondes used in Lindenberg (4 times daily) show no bias when compared to FN radiosondes and have an uncertainty of about ±3% RH at the 1 σ or 68% confidence level from 1000 to about 150 hPa. Only a small dry bias of at most −2% RH remains in the lowest part of the boundary layer (up to 500-m height). Finally, some examples of corrected RS80-A RH profiles in cirrus clouds validated by lidar backscattering profiles in a region of the intertropical convergence (Maldive Islands) are demonstrated. The soundings indicate that ice-saturated and ice-supersaturated air above 10-km height were connected with cirrus clouds in all 47 investigated cases, and, second, that the corrected RS80-A RH profiles also provide good quality information on water vapor in the upper troposphere.


Author(s):  
A. Smirnov ◽  
T.B. Zhuravleva ◽  
M. Segal-Rosenheimer ◽  
B.N. Holben
Keyword(s):  

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