Concept
Volume massique
Publications associées (21)
Partial Molar Volumes of Aqua Ions from First Principles
Alfredo Pasquarello, Julia Anna Wiktor
Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the va ...
Amer Chemical Soc2017Maximal absorption regime in random media
Olivier Martin, Christian Santschi, Volodymyr Koman
Efficient optical energy transfer is key to many technologies, ranging from biosensing to photovoltaics. Here, for the first time we show that by introducing a random medium with appropriate filling factor, absorption in a specific volume can be maximized. ...
Optical Society of America2016Impact of water activity on the mineralogy of hydrated cement
Luis Guillermo Baquerizo Ibarra
Cement hydrates and their chemically bound water content are sensitive to changes in relative humidity (RH) and temperature. This may cause specific solid volume changes affecting dimensional properties of hydrated cement paste such as shrinkage, swelling ...
EPFL2015Pressure, relaxation volume, and elastic interactions in charged simulation cells
The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
Amer Physical Soc2015CCN properties of organic aerosol collected below and within marine stratocumulus clouds near Monterey, California
The composition of aerosol from cloud droplets differs from that below cloud. Its implications for the Cloud Condensation Nuclei (CCN) activity are the focus of this study. Water-soluble organic matter from below cloud, and cloud droplet residuals off the ...
MDPI AG2015Comprehensive kinetic model for the dissolution, reaction and crystallization processes involved in the synthesis of aspirin
Kinetic modeling of batch reactions monitored by in-situ spectroscopy has been shown to be a helpful method for developing a complete understanding of reaction systems. Much work has been done to demonstrate the ability to model dissolution, reaction and c ...
Wiley-Blackwell2014Free energy methods in coupled electron ion Monte Carlo
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
Taylor & Francis2011