scholarly journals Transition-state rate theory sheds light on ‘black-box’ biodegradation algorithms

2020 ◽  
Vol 22 (11) ◽  
pp. 3558-3571
Author(s):  
T. M. Nolte ◽  
W. J. G. M. Peijnenburg ◽  
T. J. H. M. van Bergen ◽  
A. J. Hendriks
Keyword(s):  
Transition State ◽  
First Principles ◽  
Black Box ◽  
Rate Theory ◽  
Energetic Properties ◽  
State Rate ◽  
Algebraic Formula

An algebraic formula stemming from transition-state rate theory using simple electronic, geometrical and energetic properties can improve our understanding of biodegradation via ‘first principles’.

Non-equilibrium transition state rate theory

2014 ◽  
Vol 5 (10) ◽  
pp. 3761-3769 ◽  
Author(s):  
Haidong Feng ◽  
Kun Zhang ◽  
Jin Wang
Keyword(s):  
Transition State ◽  
Rate Theory ◽  
Equilibrium Processes ◽  
State Rate ◽  
Equilibrium Transition ◽  
Biological Equilibrium ◽  
Non Equilibrium

Transition state or Kramers' rate theory has been used to quantify the kinetic speed of many chemical, physical and biological equilibrium processes successfully.

Transition‐State Rate Theory and the Radiative Recombination of Atoms

1967 ◽  
Vol 46 (4) ◽  
pp. 1538-1539 ◽  
Author(s):  
Howard B. Palmer ◽  
Ralph A. Carabetta
Keyword(s):  
Transition State ◽  
Radiative Recombination ◽  
Rate Theory ◽  
State Rate

A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods

2017 ◽  
Vol 7 (5) ◽  
pp. 1040-1044 ◽  
Author(s):  
M. C. S. Escaño ◽  
H. Kasai
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Transition State ◽  
First Principles ◽  
Density Functional ◽  
Orientation Dependence ◽  
Coupling Mechanism ◽  
Spin Moment ◽  
Spin Orientation ◽  
Functional Theory

A novel mechanism of oxygen reaction on a metal surface beyond the present charge transfer or hybridization mechanism, spin-orientation dependence via a coupling mechanism due to the finite spin moment of O2 at the transition state, is obtained using a combination of spin density functional theory (SDFT) and constrained DFT.

scholarly journals Modelling Acetification with Artificial Neural Networks and Comparison with Alternative Procedures

Processes ◽  
2020 ◽  
Vol 8 (7) ◽  
pp. 749 ◽  
Author(s):  
Jorge E. Jiménez-Hornero ◽  
Inés María Santos-Dueñas ◽  
Isidoro García-García
Keyword(s):  
Neural Networks ◽  
Acetic Acid ◽  
Artificial Neural Networks ◽  
First Principles ◽  
Goodness Of Fit ◽  
Black Box ◽  
Operating Conditions ◽  
Box Models ◽  
Artificial Neural ◽  
Black Box Models

Modelling techniques allow certain processes to be characterized and optimized without the need for experimentation. One of the crucial steps in vinegar production is the biotransformation of ethanol into acetic acid by acetic bacteria. This step has been extensively studied by using two predictive models: first-principles models and black-box models. The fact that first-principles models are less accurate than black-box models under extreme bacterial growth conditions suggests that the kinetic equations used by the former, and hence their goodness of fit, can be further improved. By contrast, black-box models predict acetic acid production accurately enough under virtually any operating conditions. In this work, we trained black-box models based on Artificial Neural Networks (ANNs) of the multilayer perceptron (MLP) type and containing a single hidden layer to model acetification. The small number of data typically available for a bioprocess makes it rather difficult to identify the most suitable type of ANN architecture in terms of indices such as the mean square error (MSE). This places ANN methodology at a disadvantage against alternative techniques and, especially, polynomial modelling.

First-principles Calculations of Energetic Properties of Vacancies, Mn-atomic Defects in CdTe

2006 ◽  
Vol 959 ◽  
Author(s):  
Ghouti Merad ◽  
Benali Rerbal ◽  
Hafid Aourag ◽  
Joël Cibert
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Energetic Properties ◽  
Atomistic Modelling ◽  
Atomic Type

ABSTRACTAn atomistic modelling based on density functional theory within the framework of the local density approximation is used to show the trends in the energetic properties of single and double defects in CdTe semiconductor, without phase transformation. A systematic study of vacancies, Mn substituting Cd atoms in a supercell structure consisting of 16-atoms is presented. The changes of structural properties and lattice parameters due to the addition of Mn-atomic type defects in CdTe matrix are compared, and the number of vacancies is also determined from the total energy calculations.

Rate Theory Modeling of Irradiation-induced Phosphorus Segregation in FCC nickel Using First Principles Calculations

2008 ◽  
Vol 1125 ◽  
Author(s):  
Ken-ichi Ebihara ◽  
Masatake Yamaguchi ◽  
Hideo Kaburaki ◽  
Yutaka Nishiyama
Keyword(s):  
First Principles ◽  
Interstitial Site ◽  
Theory Model ◽  
First Principles Calculation ◽  
Rate Theory ◽  
Vacancy Mechanism ◽  
First Principles Calculations ◽  
Phosphorus Segregation ◽  
Octahedral Interstitial Site ◽  
P Distribution

ABSTRACTWe have evaluated phosphorus (P) segregation in ion-irradiated nickel (Ni) by the rate theory model incorporating the results of first principles calculations. We find from our first principles calculation that the transport of P via the rotation mode of a mixed-dumbbell is unlikely to occur, and the transport coefficient of phosphorus by the vacancy mechanism is much larger than that reported previously. On the basis of our first principles results, we have also proposed to include the effect of free migration of P via the octahedral interstitial site of FCC Ni crystal in the rate theory model. With all these renewed parameters, we have successfully obtained the P distribution in irradiated Ni, which is very close to experiment, by adjusting the effect of P transport by the vacancy mechanism.

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