Computer-based molecular mechanics techniques for accurate prediction of thermodynamic properties of chemically reactive systems

1990 ◽  
Vol 45 (7) ◽  
pp. 1755-1763 ◽  
Author(s):  
Terry G. Lenz ◽  
John D. Vaughan
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Mechanics ◽  
Reactive Systems ◽  
Accurate Prediction ◽  
Computer Based

An Approximate Method to Obtain Thermodynamic Gas Properties for Use in Gas Turbines

2014 ◽  
Author(s):  
N. A. Cumpsty ◽  
A. J. Marquis
Keyword(s):  
Thermodynamic Properties ◽  
Approximate Method ◽  
Gas Turbines ◽  
Combustion Products ◽  
Empirical Approach ◽  
Polynomial Approximations ◽  
Adequate Accuracy ◽  
Computer Based ◽  
Educational Course ◽  
Gas Properties

The calculation of the performance of gas turbines, turbochargers, compressors and turbines requires the thermodynamic properties of the gases. Tables of properties exist which are effectively exact, but using these tables is tedious and far from practical in computer-based calculations. Representing tabulated results with polynomial approximations is inconvenient and prone to error in implementation. For teaching and simple calculations simple approximations, such as γ = 1.4 for unburned air and γ = 1.3 for combustion products, are sometimes used, but this is far from wholly satisfactory. This paper describes and discusses a simple empirical approach which will give adequate accuracy for many purposes but is simple enough to be used as part of an educational course.

Fire Hazard Assessment in a Big Hall with the Multi-Cell Zone Modelling Concept

1997 ◽  
Vol 15 (1) ◽  
pp. 14-28 ◽  
Author(s):  
W.K. Chow
Keyword(s):  
Hazard Assessment ◽  
Calculation Method ◽  
Fire Hazard ◽  
Accurate Prediction ◽  
Zone Model ◽  
Fire Growth ◽  
Fire Environment ◽  
Computer Based ◽  
Escape Path ◽  
Cell Zone

The multi-cell concept is further applied for assessing the fire hazard of a big hall using a zone model. A hall of size 60 m by 60 m by 5 m was selected for the study. HAZARD1, a computer-based hazard calculation method combining models of fire growth and egress was used for fire hazard assess ment. This hall was divided into a "nine-room" structure, a "three-room" struc ture, and a "one-room" structure. Room numbers and node numbers for each group were labelled for use by the evacuation module EXITT. The fire environ ment was simulated by the fire zone model CFAST. With the predicted results, the escape paths of the occupants were then simulated. The module TENAB was used to study whether tenability criteria were exceeded. Because the "multi-cell" concept of using a zone model can give detailed information in the fire environment, better identification of the escape path and more accurate prediction on tenability are possible.

scholarly journals Topological prediction of palladium coordination cages

2020 ◽  
Vol 11 (45) ◽  
pp. 12350-12357
Author(s):  
David A. Poole ◽  
Eduard O. Bobylev ◽  
Simon Mathew ◽  
Joost N. H. Reek
Keyword(s):  
Molecular Mechanics ◽  
Accurate Prediction ◽  
Coordination Cages

A molecular mechanics approach enables the accurate prediction of polyhedral topology for homoleptic and heteroleptic palladium MxL2x coordination cages, allowing for new insight and design when considering endo- and exo-hedral functionalization.

scholarly journals Application of Q2MM to predictions in stereoselective synthesis

2018 ◽  
Vol 54 (60) ◽  
pp. 8294-8311 ◽  
Author(s):  
Anthony R. Rosales ◽  
Taylor R. Quinn ◽  
Jessica Wahlers ◽  
Anna Tomberg ◽  
Xin Zhang ◽  
...  
Keyword(s):  
Transition State ◽  
Molecular Mechanics ◽  
Stereoselective Synthesis ◽  
Force Fields ◽  
Accurate Prediction ◽  
State Force

Transition state force fields derived by Quantum Guided Molecular Mechanics (Q2MM) allows the rapid and accurate prediction of stereoselectivity.

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