Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields

2011 ◽  
pp. 201-249 ◽  
Author(s):  
Gabriela Guevara-Carrion ◽  
Hans Hasse ◽  
Jadran Vrabec
Keyword(s):  
Thermodynamic Properties ◽  
Chemical Industry ◽  
Force Fields

Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes

1998 ◽  
Vol 102 (14) ◽  
pp. 2578-2586 ◽  
Author(s):  
Bin Chen ◽  
Marcus G. Martin ◽  
J. Ilja Siepmann
Keyword(s):  
Thermodynamic Properties ◽  
Force Fields ◽  
Normal Alkanes

Automated development of force fields for the calculation of thermodynamic properties: acetonitrile as a case study

2013 ◽  
Vol 39 (2) ◽  
pp. 109-118 ◽  
Author(s):  
Stephan Deublein ◽  
Patrick Metzler ◽  
Jadran Vrabec ◽  
Hans Hasse
Keyword(s):  
Thermodynamic Properties ◽  
Force Fields

Models of Thermodynamic Properties of Prominences

1979 ◽  
Vol 44 ◽  
pp. 349-355
Author(s):  
R.W. Milkey
Keyword(s):  
Thermodynamic Properties ◽  
Mass Transport ◽  
Emission Spectrum ◽  
Thermodynamic Parameters ◽  
Working Group ◽  
Physical Processes ◽  
Theoretical Concepts ◽  
Group 3 ◽  
Observational Techniques

The focus of discussion in Working Group 3 was on the Thermodynamic Properties as determined spectroscopically, including the observational techniques and the theoretical modeling of physical processes responsible for the emission spectrum. Recent advances in observational techniques and theoretical concepts make this discussion particularly timely. It is wise to remember that the determination of thermodynamic parameters is not an end in itself and that these are interesting chiefly for what they can tell us about the energetics and mass transport in prominences.

The Clinical, Roentgenological and Morphological Effects of an Acute Exposure of Phosgene on the Lungs of Dogs

1971 ◽  
Vol 29 ◽  
pp. 236-237
Author(s):  
R. F. Bils ◽  
W. F. Diller ◽  
F. Huth
Keyword(s):  
Latent Period ◽  
Chemical Industry ◽  
Toxic Substance ◽  
Lung Edema ◽  
X Rays ◽  
Beagle Dogs ◽  
Male And Female ◽  
Morphological Alterations ◽  
Before And After ◽  
Electron Microscopes

Phosgene still plays an important role as a toxic substance in the chemical industry. Thiess (1968) recently reported observations on numerous cases of phosgene poisoning. A serious difficulty in the clinical handling of phosgene poisoning cases is a relatively long latent period, up to 12 hours, with no obvious signs of severity. At about 12 hours heavy lung edema appears suddenly, however changes can be seen in routine X-rays taken after only a few hours' exposure (Diller et al., 1969). This study was undertaken to correlate these early changes seen by the roengenologist with morphological alterations in the lungs seen in the'light and electron microscopes.Forty-two adult male and female Beagle dogs were selected for these exposure experiments. Treated animals were exposed to 94.5-107-5 ppm phosgene for 10 min. in a 15 m3 chamber. Roentgenograms were made of the thorax of each animal before and after exposure, up to 24 hrs.

Use of the Magnetostatic Analogue In Electromagnetic Lens Engineering

1970 ◽  
Vol 28 ◽  
pp. 360-361
Author(s):  
John W. Coleman
Keyword(s):  
Boundary Conditions ◽  
High Performance ◽  
Force Fields ◽  
Optical Design ◽  
Direct Conversion ◽  
Design Engineering ◽  
Design Data ◽  
Scalar Potentials ◽  
Geometric Elements ◽  
At Will

In the design engineering of high performance electromagnetic lenses, the direct conversion of electron optical design data into drawings for reliable hardware is oftentimes difficult, especially in terms of how to mount parts to each other, how to tolerance dimensions, and how to specify finishes. An answer to this is in the use of magnetostatic analytics, corresponding to boundary conditions for the optical design. With such models, the magnetostatic force on a test pole along the axis may be examined, and in this way one may obtain priority listings for holding dimensions, relieving stresses, etc..The development of magnetostatic models most easily proceeds from the derivation of scalar potentials of separate geometric elements. These potentials can then be conbined at will because of the superposition characteristic of conservative force fields.

A chemical potential equalization model for treating polarization in molecular mechanical force fields

2000 ◽  
Vol 98 (11) ◽  
pp. 751-763 ◽  
Author(s):  
Celine Bret, Martin J. Field, Lars Hemming
Keyword(s):  
Chemical Potential ◽  
Force Fields ◽  
Mechanical Force ◽  
Mechanical Force Fields
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