Publications associées à Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

Publications associées (13)

Fate of Cadmium and Lead Nitrates in Water

Cadmium, lead, and the nitrate (NO3-) ions rank among the most hazardous water pollutants. Natural sources of these species include cadmium and lead nitrates, which are highly soluble in water. Experimental data on the corresponding aqueous solutions are s ...

American Chemical Society (ACS)2025

Fundamental Thermodynamic Constraints on Symmetry Breaking in Biochemical Systems

Shiling Liang

Living systems operate far from thermodynamic equilibrium, and understanding the fundamental constraints imposed by thermodynamic laws is crucial for unraveling the principles that govern life. This thesis investigates thermodynamic constraints on symmetry ...

EPFL2024

Force field for halide and alkali ions in water based on single-ion and ion-pair thermodynamic properties for a wide range of concentrations

Philip Robin Loche

A classical non-polarizable force field for the common halide (F-, Cl-, Br-, and I-) and alkali (Li+, Na+, K+, and Cs+) ions in SPC/E water is presented. This is an extension of the force field developed by Loche et al. for Na+, K+, Cl-, and Br- (JPCB 125, ...

AIP Publishing2024

Tencers: Tension-Constrained Elastic Rods

Mark Pauly, Yingying Ren, Michele Vidulis, Liliane-Joy Yana Dandy

We study ensembles of elastic rods that are tensioned by a small set of inextensible cables. The cables induce forces that deform the initially straight, but flexible rods into 3D space curves at equilibrium. Rods can be open or closed, knotted, and arrang ...

2024

Gene expression flux analysis reveals specific regulatory modalities of gene expression

David Michael Suter, Benjamin Joao Clément Antonin Hadrien Martin

The level of a given protein is determined by the synthesis and degradation rates of its mRNA and protein. While several studies have quantified the contribution of different gene expression steps in regulating protein levels, these are limited by using eq ...

2023

Sequential Carrier Transfer Can Accelerate Triplet Energy Transfer from Functionalized CdSe Nanocrystals

Philippe Benjamin Green

Nanocrystal (NC)-sensitized triplet-fusion upconversion is a rising strategy to convert long-wavelength, incoherent light into higher-energy output photons. Here, we chart the photophysics of tailor-functionalized CdSe NCs to understand energy transfer to ...

2023

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Nicola Marzari, Michele Ceriotti, Giovanni Pizzi, Michele Kotiuga, Max David Veit, Lorenzo Gigli

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

NATURE PORTFOLIO2022

Molecular scale description of interfacial mass transfer in phase separated aqueous secondary organic aerosol

Athanasios Nenes, Satoshi Takahama, Mária Lbadaoui-Darvas

Liquid-liquid phase-separated (LLPS) aerosol particles are known to exhibit increased cloud condensation nuclei (CCN) activity compared to well-mixed ones due to a complex effect of low surface tension and non-ideal mixing. The relation between the two con ...

Copernicus GmbH2021

Multi-objective optimization and exergoeconomic analysis of a continuous solar-driven system with PCM for power, cooling and freshwater production

Hossein Pourrahmani

In this article, three different modes of a novel integrated system would be evaluated by the application of high temperature Thermal Energy Storage (TES) to produce electricity, cooling, and freshwater. Freshwater is produced using the reverse osmosis (RO ...

Elsevier2020

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Michele Ceriotti, Bingqing Cheng

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...

American Institute of Physics2017

Integrating rate based models into multi-objective optimisation of process designs using surrogate models

François Maréchal, Levent Sinan Teske

Multi-objective optimisation (MOO) of super-structured process designs are expensive in CPU- time because of the high number of potential configurations and operation conditions to be calculated. Thus single process units are generally represented by simpl ...

2013

Electrochemical promotion of Pt catalysts for gas phase reactions

Arnaud Jaccoud

The subject of this work is the study of the electrochemical promotion of catalysis (EPOC), also called non-Faradaic electrochemical modification of catalytic activity (NEMCA). In this phenomenon, application of small currents or potentials on catalysts in ...

EPFL2007