Concept

Thermodynamic operation

Related publications (67)

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

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

Thermochemical Stability of Hybrid Halide Perovskites

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 ...

AMER CHEMICAL SOC2019

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 ...

AMER PHYSICAL SOC2019

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

Process synthesis and optimization of syngas and ammonia production in nitrogen fertilizers complexes: energy, energy integration and CO2 emissions assessment.

Daniel Alexander Florez Orrego

The primary aim of this thesis is to propose a method to develop the process synthesis and optimization of the production of syngas and ammonia, as well as other byproducts such as marketable CO2, in synthetic nitrogen fertilizers (SNF) complexes. The base ...

University of Sao Paulo2018

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

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