Publications related to Thermodynamic operation

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

Nature Portfolio2023

Flow Boiling of Carbon Dioxide at Different Channel Orientations for the Thermal Management of Future Detector Technologies at the High-Luminosity Large Hadron Collider at CERN

David Schmid

The global warming potential (GWP) of working fluids in thermodynamic cycles and their environmental impact have been gaining considerable attention within the recent years. The global objectives on climate protection are becoming increasingly ambitious, w ...

EPFL2022

A genome-scale metabolic model of Saccharomyces cerevisiae that integrates expression constraints and reaction thermodynamics

Vassily Hatzimanikatis, Ljubisa Miskovic, Maria Masid Barcon, Mohammadomid Oftadeh, Pierre Guy Rémy Salvy

Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of ...

Nature Portfolio2021

Characterising Structure and Stability of Materials using Machine Learning

Andrea Anelli

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Numerical and experimental investigations on non-contacting seals for small-scale applications

Suresh Katuwal Chhetri

Dynamic non-contacting seals have been identified as the most appropriate sealing technology for reduced-scale and high-speed turbomachinery applications since they provide a clearance gap preventing rotor-to-seal contact during operation. Yet, any clearan ...

EPFL2020

Optimization methods and objective functions for analysis of metabolic network models

Zhaleh Hosseini

Computational studies of metabolism aim to systematically analyze the metabolic behaviour of biological systems in different conditions. Genome-scale metabolic network models (GEMs) capture the connection between elements of the network by applying stoichi ...

EPFL2020

Thermochemical Stability of Hybrid Halide Perovskites

Michael Graetzel, Joachim Maier, Alessandro Senocrate

This contribution discusses the chemical stability of methylammonium (MA) halide perovskites (MAPbI(3), MAPbBr(3), and MAPbCl(3)); it considers degradation processes relevant for devices (vs T, O-2, H2O, voltage, illumination) by outlining their thermodyna ...

2019

Anisotropic exchange Hamiltonian, magnetic phase diagram, and domain inversion of Nd2Zr2O7

We present thermodynamic and neutron-scattering measurements on the quantum spin ice candidate Nd2Zr2O7. The parametrization of the anisotropic exchange Hamiltonian is refined based on high-energyresolution inelastic neutron-scattering data together with t ...

2019

Enhanced flux prediction by integrating relative expression and relative metabolite abundance into thermodynamically consistent metabolic models

Vassily Hatzimanikatis, Noushin Hadadi, Vikash Kumar Pandey

The ever-increasing availability of transcriptomic and metabolomic data can be used to deeply analyze and make ever-expanding predictions about biological processes, as changes in the reaction fluxes through genome-wide pathways can now be tracked. Current ...

2019

Generalized convex hull construction for materials discovery

Michele Ceriotti, Edgar Albert Engel, Andrea Anelli

Searching for novel materials involves identifying potential candidates and selecting those that have desirable properties and facile synthesis. It is relatively easy to generate large numbers of potential candidates, for instance, by computational searche ...

2018

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Berend Smit, Matthew David Witman

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

2018

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Berend Smit, Cory Matthew Simon

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...

Elsevier2017

Techno-economic modeling and optimization of solar-driven high-temperature electrolysis systems

Sophia Haussener, Meng Lin

We present a techno-economic analysis of solar-driven hightemperature electrolysis systems used for the production of hydrogen and synthesis gas. We consider different strategies for the incorporation of solar energy, distinguished by the use of differing ...

Pergamon-Elsevier Science Ltd2017

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

Alberto Crepaldi, Emmanouil Frantzeskakis

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. ...

Amer Physical Soc2016

Stream temperature modeling in mountainous environments

Aurélien Gallice

Stream temperature is one of the key variables affecting the habitat suitability of numerous aquatic species. Over the past decades, research efforts on this topic have concentrated on low-land rivers of North-America, whereas mountainous environments have ...

EPFL2016

Thermodynamic properties of average-atom interatomic potentials for alloys

William Curtin, Wolfram Georg Nöhring

The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...

Institute of Physics2016

Combined water and energy integration in industrial processes with restricted connections

François Maréchal, Ivan Daniel Kantor, Maziar Kermani

Reducing the environmental impact of industrial processes is highly linked with decreasing consumption of natural resources, energy, and water. In the context of climate change, as discussed during the Conference of Parties in Paris (COP21), the efficient ...

2016

The Environment is Everything That Isn't Me: Molecular Mechanisms and Evolutionary Dynamics of Insect Clocks in Variable Surroundings

Antonio Carlos Alves Meireles Filho

Circadian rhythms are oscillations in behavior, metabolism and physiology that have a period close to 24 h. These rhythms are controlled by an internal pacemaker that evolved under strong selective pressures imposed by environmental cyclical changes, mainl ...

Frontiers Media Sa2016

On the various local solutions to a two-input dynamic optimization problem

Dominique Bonvin

Solving a multi-input dynamic optimization of a batch processes is a complex problem involving interactions between input variables and constraints over time. The problem gets more difficult due to the presence of local solutions that have almost the same ...

Elsevier2016

Heading in the right direction: thermodynamics-based network analysis and pathway engineering

Vassily Hatzimanikatis, Meriç Ataman

Thermodynamics-based network analysis through the introduction of thermodynamic constraints in metabolic models allows a deeper analysis of metabolism and guides pathway engineering. The number and the areas of applications of thermodynamics-based network ...

Elsevier2015