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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...