Concept

Thermodynamic databases for pure substances

Related publications (123)

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

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 ...

2018

The contributions of Prof. Jan Szargut to the exergy and environmental assessment of complex energy systems

François Maréchal, Shivom Sharma, Tuong-Van Nguyen

This paper describes how the scientific contributions of Prof. Szargut and his co-workers have inspired the academic activities of the Exergy Team of the Laboratory of Environmental and Thermal Engineering (LETE) of the Polytechnic School of the University ...

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

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Konstantin Karandashev

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

EPFL2018

Organic aerosol in the summertime southeastern United States: Components and their link to volatility distribution, oxidation state and hygroscopicity

Athanasios Nenes, Spyros Pandis

The volatility distribution of the organic aerosol (OA) and its sources during the Southern Oxidant and Aerosol Study (SOAS; Centreville, Alabama) was constrained using measurements from an Aerodyne high-resolution time-of-flight aerosol mass spectrometer ...

Copernicus GmbH2018

Identification of the enzymes that determine the robustness of lipid profiles in yeast

Vassily Hatzimanikatis, Howard Riezman, Georgios Savoglidis, Sofia Tsouka

Lipids play a very important role in cell structure and function, as well as in the physiopathology of many diseases. Maintenance of the lipid profiles should be tightly regulated as it is very important for preserving membrane permeability, cell integrity ...

2017

A kinetic model of the lipid network in yeast

Vassily Hatzimanikatis, Georgios Savoglidis, Sofia Tsouka

2017

Thermodynamics-based Metabolite Sensitivity Analysis in metabolic networks

Vassily Hatzimanikatis

The increasing availability of large metabolomics datasets enhances the need for computational methodologies that can organize the data in a way that can lead to the inference of meaningful relationships. Knowledge of the metabolic state of a cell and how ...

Elsevier2017

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Anirudh Raju Natarajan

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017

Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Anirudh Raju Natarajan

Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...

APS2017

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