scholarly journals A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field

1998 ◽  
Vol 108 (24) ◽  
pp. 10220-10230 ◽  
Author(s):  
David van der Spoel ◽  
Paul J. van Maaren ◽  
Herman J. C. Berendsen
Keyword(s):  
Molecular Simulation ◽  
Systematic Study ◽  
Reaction Field ◽  
Water Models

Henry’s Law Constant from Molecular Simulation: A Systematic Study of 95 Systems

2009 ◽  
Vol 30 (6) ◽  
pp. 1791-1810 ◽  
Author(s):  
Yow-Lin Huang ◽  
Svetlana Miroshnichenko ◽  
Hans Hasse ◽  
Jadran Vrabec
Keyword(s):  
Molecular Simulation ◽  
Systematic Study ◽  
Henry's Law ◽  
Henry’S Law Constant ◽  
Henry's Law Constant ◽  
Henry’S Law

Quantitative parallel EELS spectrum imaging developed as a new tool in AEM

1992 ◽  
Vol 50 (2) ◽  
pp. 1202-1203
Author(s):  
Gianluigi Botton ◽  
Gilles L'espérance
Keyword(s):  
Statistical Analysis ◽  
Spatial Resolution ◽  
Personal Computer ◽  
Systematic Study ◽  
Present Author ◽  
Chemical Elements ◽  
Detection Limits ◽  
Research Groups ◽  
Quantitative Performance ◽  
Spectrum Imaging

As interest for parallel EELS spectrum imaging grows in laboratories equipped with commercial spectrometers, different approaches were used in recent years by a few research groups in the development of the technique of spectrum imaging as reported in the literature. Either by controlling, with a personal computer both the microsope and the spectrometer or using more powerful workstations interfaced to conventional multichannel analysers with commercially available programs to control the microscope and the spectrometer, spectrum images can now be obtained. Work on the limits of the technique, in terms of the quantitative performance was reported, however, by the present author where a systematic study of artifacts detection limits, statistical errors as a function of desired spatial resolution and range of chemical elements to be studied in a map was carried out The aim of the present paper is to show an application of quantitative parallel EELS spectrum imaging where statistical analysis is performed at each pixel and interpretation is carried out using criteria established from the statistical analysis and variations in composition are analyzed with the help of information retreived from t/γ maps so that artifacts are avoided.

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