Construction resting on soil and rocks containing montmorillonite (MMT) are prone to damage induced by swelling, which involves a significant release of energy. It is often desirable to enhance these soils to mitigate swelling potential, regulate volume changes, and manage energy release. Experimental findings suggest that increasing temperature is one method to improve these soils, with water content, initial volume, and boundary conditions also influencing the swelling mechanism. This study utilizes ab initio molecular dynamics calculations to explore changes in volume and energy within MMT unit cells at the nanoscale due to temperature variations. The response of unit cells of MMT with varying dimensions and quantities of water molecules to temperature is assessed under constrained and unconstrained conditions. Results indicate that the volume changes and energy release of unit cells in response to temperature are contingent upon the presence of water molecules. In unit cells containing water molecules, both energy and volume decrease with rising temperature, whereas in unit cells devoid of water molecules, energy decreases while volume increases as temperature rises. Given the inherent association of soils with water in natural settings, it can be deduced that increasing temperature presents a viable method for enhancing naturally occurring MMT-dominated soils. Density functional theory calculations demonstrate that alterations in the volume and energy of MMT stem from shifts in interactions among the minerals, cations, and water molecules, as well as intrinsic structural defects like isomorphic substitution and peroxy links within the unit cells. These modifications induce variations in charge carriers and electrical properties, consequently influencing volume and energy changes within MMT unit cells. Additionally, it was observed that the failure of peroxy links can significantly impact the optimal temperature selection for the thermal enhancement of MMT.

The radiative forcing of dust particles in Earth atmosphere is still poorly characterized. A better estimation of the absorption cross of dust particles in the UV-visible part of the spectrum is thus needed. Among the methods used for this purpose, the Atomic Point Dipole Interaction model has the distinctive advantage of being sensitive to the atomistic geometry of the particle and to the chemical functions it contains. However, this requires an adequate parameterization of the atomic polarizabilities for all the atomic species forming the particle, over the UV-visible spectrum. In this paper, we illustrate how new methodological improvements based on quantum chemistry, allow taking into account the curvature of the carbon network in the parametrization of the carbon atomic polarizabilities, using the C-60 molecule to fit the adequate set of parameters. We thus show how this leads to significant differences in the computed curves of the absorption cross of pure carbonaceous nanoparticles as a function of the frequency, with respect to calculations performed using parameters issued from graphite.

On the basis of results from exhaustive first-principles simulations, we report a thorough description of the recently identified high pressure phase of the CO2 hydrate, and provide an estimation of the transition pressure from the sI low pressure phase to the C-0 high pressure (HP) phase around 0.6 GPa. The vibrational properties calculated here for the first time might be useful to detect this HP structure in extraterrestrial environments, such as the Jupiter ice moons. Interestingly, we also find that CO2 gas molecules are quasi-free to diffuse along the helical channels of the structure, thus allowing the interchange of volatiles across a solid icy barrier. Taking into account its density and comparing it with other substances, we can estimate the naturally occurring zone of this CO2@H2O HP phase within a giant ice moon such as Ganymede. Other potential planetary implications that all of the found properties of this hydrate might have are also discussed.

The cross sections of photolysis of LiO, NaO, KO, MgO, and CaO molecules have been calculated by the use of quantum chemistry methods. The maximal values for photolysis cross sections of alkali metal monoxides have the order of 10(-17) cm(2), and for alkaline earth metal monoxides these values are less on 1-2 orders of the magnitude. The lifetimes of photolysis at 1 astronomical unit are estimated as 5, 3, 60, 70, and 3,000 s for LiO, NaO, KO, MgO, and CaO, respectively. Typical kinetic energies of main peaks of photolysis-generated metal atoms are determined. Impact-produced LiO, NaO, KO, and MgO molecules are destroyed in the lunar and Hermean exospheres almost completely during the first ballistic flight while CaO molecule is more stable against destruction by photolysis. Photolysis-generated metal atoms in planetary exospheres can be detected by performing high resolution spectral observations of velocity distribution of exospheric metal atoms.

A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of photolysis. The results obtained show that oxides of the considered elements in the exospheres of the Moon and Mercury are destroyed by solar photons during the first ballistic flight.