Publications related to Chemical process modeling

Decarbonizing the fertilizers sector: an alternative pathway for urea and nitric acid production

François Maréchal, Daniel Alexander Florez Orrego, Meire Ellen Gorete Ribeiro Domingos

In order to alleviate the environmental impact that nitrogen fertilizers production is responsible for, several efforts have been addressed to incentivize the partial or total decarbonization of the supply chains of ammonia and its derivatives. The decarbo ...

2024

Plasmonic Nanostructures for Photocatalysis: Material, Photonic and Electronic Effects

Fateme Kiani Shahvandi

Plasmonic photochemistry has a large potential to replace energy-intensive chemical processes with low-temperature, low-pressure light-driven chemical reactions. Plasmonic nanostructures have emerged as promising photocatalysts with exceptional and tunable ...

EPFL2024

High-Throughput Sizing, Counting, and Elemental Analysis of Anisotropic Multimetallic Nanoparticles with Single-Particle Inductively Coupled Plasma Mass Spectrometry

Andreas Züttel, Natalia Gasilova, Cedric David Koolen, Wen Luo, Mo Li, Ayush Agarwal

Nanoparticles (NPs) have wide applications in physical and chemical processes, and their individual properties (e.g., shape, size, and composition) and ensemble properties (e.g., distribution and homogeneity) can significantly affect the performance. Howev ...

2022

A Methodology for Evaluating the Robustness of Anomaly Detectors to Adversarial Attacks in Industrial Scenarios

Javier Alejandro Maroto Morales

Anomaly Detection systems based on Machine and Deep learning are the most promising solutions to detect cyberattacks in the industry. However, these techniques are vulnerable to adversarial attacks that downgrade prediction performance. Several techniques ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2022

Electronic Population Transfer via Impulsive Stimulated X-Ray Raman Scattering with Attosecond Soft-X-Ray Pulses

Christoph Bostedt, Xiang Li, Andre Al Haddad, Solène Oberli, Siqi Li

Free-electron lasers provide a source of x-ray pulses short enough and intense enough to drive nonlinearities in molecular systems. Impulsive interactions driven by these x-ray pulses provide a way to create and probe valence electron motions with high tem ...

AMER PHYSICAL SOC2020

Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

Sintering and coking resistant core–shell microporous silica–nickel nanoparticles for CO methanation: Towards advanced catalysts production

Christian Ludwig, Andrea Testino

Modern engineered materials have to be developed to address specific problems associated to chemical processes that directly affect our society. Catalysts are key materials used for large scale production of at least 90% of the everyday goods. Many energy ...

Elsevier2016

Integrating Rate Based Models into a Multi-Objective Process Design & Optimisation Framework using Surrogate Models

Levent Sinan Teske

In the development of energy and chemical processes, the process engineers extensively apply computer aided methods to design & optimise these processes and corresponding process units. Such applications are multi-scale modelling and multi-objective optimi ...

EPFL2014

Low-temperature Collisions between Neutral Molecules in Merged Molecular Beams

Andreas Osterwalder, Justinas Jankunas, Benjamin Bertsche

We have developed an experiment for the investigation of neutral molecular collisions in the gas phase at temperatures as low as 100 mK. These low temperatures are obtained by merging two supersonic expansions, using an electric and a magnetic guide, and b ...

Schweizerische Chemische Gesellschaft2014

Al2O3/W hetero-structured nanopore membranes: From native to tunable nanofluidic diodes

Jürgen Brugger, Philippe Renaud, Arnaud Bertsch, Songmei Wu, Fabien Patrick Wildhaber

We present here Al2O3/W hetero-structured nanopore membranes which function as native and electrical field tunable nanofluidic diodes. A typical membrane is 100×100 μm2 in size with pore density of ∼ 20/μm2. The nanopores are 26 nm in diameter and 400 nm i ...

IEEE2013

Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the "channel 3" region of benzene

Thomas James Penfold

Time-resolved photoelectron spectroscopy can obtain detailed information about the dynamics of a chemical process on the femtosecond timescale. The resulting signal from such detailed experiments is often difficult to analyze and therefore theoretical calc ...

American Institute of Physics2012

Facile fabrication of nanofluidic diode membranes using anodic aluminium oxide

Jürgen Brugger, Philippe Renaud, Arnaud Bertsch, Songmei Wu, Oscar Vazquez Mena, Fabien Patrick Wildhaber

Active control of ion transport plays important roles in chemical and biological analytical processes. Nanofluidic systems hold the promise for such control through electrostatic interaction between ions and channel surfaces. Most existing experiments rely ...

Royal Soc Chemistry2012

Base case process development for energy efficiency improvement, application to a Kraft pulping mill. Part II: Benchmarking analysis

François Maréchal

A new procedure for benchmarking analysis has been developed to evaluate the energy efficiency of a chemical process. Benchmarking is performed to identify process inefficiencies before developing energy enhancement measures. The new procedure combines typ ...

2011

Mixing efficiency and energy consumption for five generic microchannel designs

Albert Renken, Lioubov Kiwi, Madhvanand Namadeo Kashid

Mixing is an essential part of chemical processes. In the present work, homogeneous mixing at relatively high throughput for a single microchannel (of 1-18 mL/min) was investigated in microchannels with different dimensions, cross sections and mixing eleme ...

2011

Hydrogen-Assisted Transformation of CO2 on Nickel: The Role of Formate and Carbon Monoxide

Alfonso Baldereschi, Michele Rizzi

The nanoscale description of the reaction pathways and of the role of the intermediate species involved in a chemical process is a crucial milestone for tailoring more active, stable, and cheaper catalysts, thus providing "reaction engineering" capabilitie ...

2010

Evaluation of UHPFRC activation energy using empirical models

Eugen Brühwiler, Emmanuel Denarié, Hamid Sadouki, Aicha Kamen

The influence of thermal curing on the evolution of the material properties and the UHPFRC behaviour was investigated. Tests results showed a beneficial effect of a high temperature curing on the early age material properties due to the thermo-activation e ...

Springer Netherlands2009

Nondestructive Characterization by Advanced Synchrotron Light Techniques: Spectromicroscopy and Coherent Radiology

Giorgio Margaritondo

The advanced characteristics of synchrotron light has led in recent years to the development of a series of new experimental techniques to investigate chemical and physical properties on a microscopic scale. Although originally developed for materials scie ...

2008

Dynamics of Photoinduced Interfacial Electron Transfer and Charge Transport in Dye-Sensitized Mesoscopic Semiconductors

Jacques-Edouard Moser, Joël Teuscher, Christophe Bauer, Bernard Wenger, Verner Thorsmolle

Molecular systems designed for the conversion of solar energy offer ideal models in the study of the kinetics of light-induced electron transfer at surfaces. Due to their high porosity, nanocrystalline oxide semiconductor films allow investigations of inte ...

Schweizerische Chemische Gesellschaft2007

Scale-down approach : chemical process optimisation using reaction calorimetry for the experimental simulation of industrial reactors dynamics

This thesis deals with the combined utilisation of a reaction calorimeter, the RC1® commercialised by Mettler Toledo and equipped with a 2 L glass reactor, and the heat transfer dynamics modelling of industrial reactors. By doing so, the temperature evolut ...

EPFL2006

Development of reaction calorimetry applied to supercritical CO2 and methanol-CO2 critical mixture : -heat transfer, heat flow and hydrodynamics

Frédéric Lavanchy

The combination of reaction calorimetry and supercritical fluids as reactants and/or solvent holds great potential for the optimization of chemical processes using high pressure near-critical and/or supercritical mixtures. The very specific properties of s ...

EPFL2005