Publications related to Conjugate variables (thermodynamics)

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

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Pedro Miguel Nunes Pereira de Almeida Reis, Michael Christopher Gomez

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Conjugate heat transfer in isolated granular clusters with interstitial fluid using lattice Boltzmann method

Mehrdad Kiani Oshtorjani

The conjugate heat transfer in mixtures of a fluid and single granular clusters is studied in this paper using a novel lattice Boltzmann method (LBM) programmed for parallel computation on the graphics processing unit (GPU). The LBM is validated for heat c ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Organic Rankine Cycle as the Waste Heat Recovery Unit of Solid Oxide Fuel Cell: A Novel System Design for the Electric Vehicle Charging Stations Using Batteries as a Backup/Storage Unit

Jan Van Herle, Hossein Pourrahmani, Chengzhang Xu

The novelty of this study is to suggest a novel design for electric vehicle charging stations using fuel cell technology. The proposed system benefits from the Organic Rankine Cycle (ORC) to utilize the exhaust energy of the Solid Oxide Fuel Cell (SOFC) st ...

MDPI2022

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Historical Changes in Seasonal Aerosol Acidity in the Po Valley (Italy) as Inferred from Fog Water and Aerosol Measurements

Athanasios Nenes, Spyros Pandis

Acidity profoundly affects almost every aspect that shapes the composition of ambient particles and their environmental impact. Thermodynamic analysis of gas-particle composition datasets offers robust estimates of acidity, but they are not available for l ...

AMER CHEMICAL SOC2021

Thermodynamic analysis of a tri-generation system using SOFC and HDH desalination unit

Jan Van Herle, Hossein Pourrahmani

The lack of freshwater in many countries pushes authorities to utilize desalination units. Solid Oxide Fuel Cells (SOFC) have shown promising results to provide the power to establish a multi-generation system using hydrogen as a renewable source. In this ...

2021

Electric vehicle charging station using fuel cell technology: Two different scenarios and thermodynamic analysis

Jan Van Herle, Martin Daniel Gay, Hossein Pourrahmani

This study evaluates two different scenarios of an integrated system to generate electricity for a charging station using proton exchange membrane fuel cell (PEMFC) and solid oxide fuel cell (SOFC). To improve the efficiency, the exhaust heat of these two ...

ELSEVIER2021

Surfactants Control Optical Trapping near a Glass Wall

Olivier Martin, Jeonghyeon Kim

Beyond their original capability to grab and hold tiny objects, optical tweezers have emerged as a powerful tool to investigate fundamental physics at microscopic scales. A precise characterization of the optical trap is one of the key requirements in such ...

AMER CHEMICAL SOC2022

Using High-Temporal-Resolution Ambient Data to Investigate Gas-Particle Partitioning of Ammonium over Different Seasons

Athanasios Nenes, Qianyu Zhao, Yan Feng

Ammonium is one of the dominant inorganic water-soluble ions in fine particulate matter (PM2.5). In this study, source apportionment and thermodynamic equilibrium models were used to analyze the relationship between pH and the partitioning of ammonium (eps ...

AMER CHEMICAL SOC2020

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

Micellization behavior of bile salt with pluronic (F-127) and synthesis of silver nanoparticles in a mixed system

Mohammad Khaja Nazeeruddin

The sequestrant is a substance used to cure bile salt diarrhea. They bind to bile salts by hydrophobic and electrostatic forces to stop them from contact with colon mucosa. The block copolymer could be used as bile salt binding agents. Herein, the physicoc ...

WILEY2019

Dynamic recrystallization study of a Fe-Mn-Si based shape memory alloy in constant and variable thermomechanical conditions

Roland Logé

The dynamic recrystallization of a Fe-Mn-Si based shape memory is studied for the first time, under constant and variable thermo-mechanical conditions. The effect of strain rate and deformation temperature on the microstructural evolution is investigated, ...

ELSEVIER SCIENCE INC2019

An Effective Stress Framework for Clayey Geomaterials Including a Chemical-Dependent Variable

Lyesse Laloui, Alessio Ferrari, Angelica Tuttolomondo

Experimental evidence shows that the chemical composition of the liquid inside the pores and its variation over time can have significant implications on the mechanical and hydraulic behavior of clayey geomaterials. The magnitude of these implications depe ...

2019

Thermodynamic Modeling Suggests Declines in Water Uptake and Acidity of Inorganic Aerosols in Beijing Winter Haze Events during 2014/2015-2018/2019

Athanasios Nenes, Pengfei Liu

During recent years, aggressive air pollution mitigation measures in northern China have resulted in considerable changes in gas and aerosol chemical composition. But it is unclear whether aerosol water content and acidity respond to these changes. The two ...

AMER CHEMICAL SOC2019

Phase field parameters for battery compounds from first-principles calculations

Nicolas Georg Hörmann

In this work, we present and apply schemes to determine from first-principles calculations the relevant effective parameters used in phase field theory simulations of battery compounds. In particular, we derive that a consistent free energy density can be ...

2019

The underappreciated role of nonvolatile cations in aerosol ammonium-sulfate molar ratios

Athanasios Nenes, Hairun Guo

Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...

Copernicus Publications2018

Unravelling the precipitation pathway of biorelevant minerals: from fundamental studies to biomedical applications

Agnese Carino

The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach. The time-resolved analytical data were collected using a controlled-composition method and i ...

EPFL2018

Identification of a Predator-Prey System from Simulation Data of a Convection Model

Jan Sickmann Hesthaven

The use of low-dimensional dynamical systems as reduced models for plasma dynamics is useful as solving an initial value problem requires much less computational resources than fluid simulations. We utilize a data-driven modeling approach to identify a red ...

American Institute of Physics2017

Design, modeling and experimental validation of a novel finned reciprocating compressor for Isothermal Compressed Air Energy Storage applications

Alfred Rufer, Mahbod Heidari

Considering the need for a reliable and environmentally friendly energy storage solution for addressing renewable energy intermittency issue and following the developments on Isothermal Compressed Air Energy Storage (I-CAES) systems, a new finned piston co ...

Pergamon-Elsevier Science Ltd2017