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Concept

Chemical equation

Related publications (30)

Extent Computation under Rank-deficient Conditions

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models can be simplified via the computation of extents of reaction on the basis of invariants such as stoichiometric balances. With extents, one can identify the structure and the parameters of reaction rates individually, wh ...

2017

Fluorophores for Excited-State Intramolecular Proton Transfer by an Yttrium Triflate Catalyzed Reaction of Isocyanides with Thiocarboxylic Acids

Jieping Zhu, Qian Wang, Shuo Tong, Shun Zhao

Discovery of new chemical reactivity of a given functional group can often result in innovative synthesis of important chemical entities that possess unprecedented properties. We designed and developed a one-step synthesis of 5-amino-4-carboxamidothiazoles ...

Wiley-Blackwell2017

Constrained multi-rate state estimator incorporating delayed measurements

Dominique Bonvin, Michael Amrhein, Sriniketh Srinivasan

Frequent and accurate concentration estimates are important for the on-line control and optimization of chemical reaction systems. Such estimates can be obtained using state estimation methods that fuse frequent (fast) delay-free on-line measurements with ...

IEEE2017

Concept and Applications of Extents in Chemical Reaction Systems

Dominique Bonvin, Michael Amrhein, Julien Léo Billeter, Sriniketh Srinivasan, Diogo Filipe Mateus Rodrigues

Models of chemical reaction systems can be quite complex as they typically include information regarding the reactions, the various transfers of heat and mass, as well as the effects of the inlet and outlet flows. It is well known that a linear transformat ...

2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

Generalized Incremental Model Identification for Chemical Reaction Systems

Dominique Bonvin, Julien Léo Billeter, Diogo Filipe Mateus Rodrigues, Adrien Oulevey

Identification of kinetic models and estimation of kinetic parameters in chemical reaction systems can be done using Incremental Model Identification (IMI). By using IMI, it is possible to separate the effect of the different reactions and thus investigate ...

2017

Dynamic Optimization of Constrained Semi-Batch Processes Using Pontryagin’s Minimum Principle – An Effective Quasi-Newton Approach

Dominique Bonvin

This work considers the numerical optimization of constrained batch and semi-batch processes, for which direct as well as indirect methods exist. Direct methods are often the methods of choice, but they exhibit certain limitations related to the compromise ...

Elsevier2017

On Decoupling Chemical Reaction Systems : Methods, Analysis and Applications

Sriniketh Srinivasan

Chemical reaction systems act as the basis to get the desired products from raw materials. An in-depth understanding of all the underlying rate processes is necessary for monitoring, control and optimization of chemical reaction systems. Traditional repres ...

EPFL2017

Acetylene Oligomerization over Pd Nanoparticles with Controlled Shape: A Parahydrogen-Induced Polarization Study

Lioubov Kiwi, Rocio Micaela Crespo Quesada

Substantial signal enhancements achieved by using parahydrogen in catalytic hydrogenations are powerful tools for mechanistic studies of chemical reactions involving molecular H-2. Potentially, this technique can be extended to other reaction classes, prov ...

American Chemical Society2016

On the use of shape constraints for state estimation in reaction systems

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

State estimation techniques are used for improving the quality of measured signals and for reconstructing unmeasured quantities. In chemical reaction systems, nonlinear estimators are often used to improve the quality of estimated concentrations. These non ...

Elsevier Science Bv2016