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Concept

Thermodynamic databases for pure substances

Related publications (29)

Mineral equilibria and thermodynamic uncertainties in the geothermometrical characterisation of carbonate geothermal systems of low temperature. The case of the Alhama-Jaraba system (Spain)

Javier Reguera Gomez, Maria Pilar Asta Andres

Geothermometrical characterisation of low-temperature, carbonate-evaporitic geothermal systems is usually hampered by the lack of appropriate mineral equilibria to successfully use most of the classical geothermometers and/or by the thermodynamic uncertain ...

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

In situ X-ray diffraction and the internal friction study of the binary yellow 18-carat gold alloy

Daniele Mari

Phase transitions in AuCu alloy are investigated using in situ temperature XRD and mechanical spectroscopy. The measurements are carried out from room temperature up to 973 K starting from the ordered phase AuCuI. Using a temperature ramp rate of 1 K/min, ...

ELSEVIER SCIENCE SA2019

Synthesis, Characterization, and Applications of Visible Light Active Metal-Organic Frameworks

Samantha Lynn Anderson

Understanding how crystalline materials are assembled is important for the rational design of metal-organic frameworks (MOFs). Controlling their formation can allow researchers to streamline the synthesis of new materials as well as control their propertie ...

EPFL2019

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

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

Berend Smit

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

Improving surface heat flux estimation for a large lake through model optimization and two-point calibration: The case of Lake Geneva

David Andrew Barry, Ulrich Lemmin, Damien Bouffard, Abolfazl Irani Rahaghi, Andrea Cimatoribus

Net Surface Heat Flux (SurHF) was estimated from 2008 to 2014 for Lake Geneva (Switzerland/France), using long‐term temperature depth profiles at two locations, hourly maps of reanalysis meteorological data from a numerical weather model and lake surface w ...

Association for the Sciences of Limnology and Oceanography (ASLO)2018

Catalyst design for the transformation of CO2 into value-added products

Felix Daniel Bobbink

The mass-utilization of fossil resources has led to a dramatic increase in carbon dioxide (CO2) production, most of which is released directly into the Earth's atmosphere, resulting in global warming. Efforts to contain CO2 emissions and to capture, store ...

EPFL2018