1,720,970 research outputs found
Atmospheric entry of sub-millimetre-sized grains into Mars atmosphere: white soft mineral micrometeoroids
No full textIn this work, we study the passage through the Martian atmosphere of micrometeorites with a white soft mineral (WSM) composition, which have been proposed as transporters of organic molecules in the solar system. The atmospheric entry model includes the dynamics of the atmospheric entry and the physico-chemical aspects of the thermal decomposition process. The results show that, due to the reduced entry speed, Mars may have been a promising collector of matter in this form. In particular, the chemical decomposition process is much more effective than in the case of the Earth's atmosphere in maintaining a moderate temperature of the micrometeorite during most of the entry process
Electric field induced dissociation of a confined hydrogen molecule
Get PDFThe effect of a static electric field ionization on the neutral hydrogen molecule H2 confined in a spherical potential
well is studied, as a simple model for the chemical activation of molecular species in a medium. Quantum
diffusion Monte Carlo is employed with complete account of electron correlation. Field-induced ionization and
dissociation are discussed, for different values of the confinement radius and electric field strength. This study
allows to highlight the mechanism of electric field initiation of chemical reactions in fluids at different pressures,
without the details of a specific chemical environment
Theoretical analysis of the atmospheric entry of sub-mm meteoroids of MgxCa1−xCO3 composition
No full textCurrent models allow to reliably simulate mechanical and thermal phenomena associated with a mi- crometeor passage through the Earth’s atmosphere. However, these models have rarely been applied to materials other than those most common in meteorites, such as silicates and metals. A particular case that deserves attention is the one of micrograins made of minerals, in particular carbonates, which have been associated, in meteorites, with organic molecules. Carbonates are known for their decomposition in vacuum at moderate temperatures, and they might contribute to the thermal protection of organic mat- ter. In this work, a model with non isothermal atmosphere, power balance, evaporation, ablation, radia- tion losses and stoichiometry, is proposed. This paper includes the very first calculations for meteoroids with a mixed carbonate composition. Results show that the carbonate fraction of these objects always go to zero at high altitudes except for grazing entries, where the reached temperature is lower and some carbonate remains unreacted. For all entry conditions, peculiar temperature curves are obtained due to the decomposition process. Furthermore, a significant impact of decomposition cooling on the tempera- ture peak is observed for some grazing entry cases. Although specific solutions used in these calculations can be improved, this work sets a definite model and a basis for future research on sub-mm grains of relatively volatile minerals entering the Earth’s atmosphere
Quantum states of confined hydrogen plasma species: Monte Carlo calculations
No full textThe diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H2+ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are employed, permitting one to obtain satisfactory results with rather simple native code. As a test case, 2πu and 2Πg states of H2+ ions under spherical confinement are considered. The results are interpreted using the correlation of H2+ states to atomic orbitals of H atoms lying on the confining surface and perturbation calculations. The method is straightforwardly applied to cavities of any shape and different hydrogen plasma species (at least one-electron ones, including H) for future studies with real crystal symmetries
Static field ionization of the spherically confined hydrogen atom
No full textThe ionization of the hydrogen atom confined in a spherical potential well and subjected to a static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic ionization within a potential well is found to be a stationary, gradual, and reversible process. The value of the electric field at the onset of ionization is of the order of 0.1 atomic units, and depends on the symmetry of the atomic wave function and on the confinement dimension. By decreasing the confinement sphere, the difference between the bound and ionized states disappears, showing that strict confinement leads to pressure ionization of the atom. The off-center case is studied characterizing the potential energy surface (PES), and the transition between field-induced and pressure-induced ionization is confirmed. Except for very weak fields, the minimum of the PES is reached when the proton is in contact with the boundary of the well
Anomalous fluctuations and selective extinction in primordial replicators: a ‘struggle for life’ at the origin of biological homochirality
No full textThe prevalent presence of a single chiral variant of molecules in live organisms is one of the most distinctive signs of life as a global phenomenon. One of the greatest ambitions of biochemistry and astrobiology is to provide an explanation of this predominance. Several mechanisms were proposed in the past, from the propagation of chirality from a homo-chiral substrate to the amplification of effects associated with electro-weak interactions. Here, a different scenario is proposed: anomalous fluctuations associated with a self-replication scenario can lead to the selective extinction of primordial organisms using one of two enantiomers as an enzyme. These fluctuations arise spontaneously under very general conditions. The idea is based on three key points: (a) the simulation of early biological processes as a ‘board game’; (b) the presence of large fluctuations during an autocatalytic process; (c) the presence of a limited source of chemical energy, inducing a form of competition in a primordial replicator population. In order to demonstrate this mechanism, a computational model is developed, describing the ‘struggle for life’ of two different kinds of primordial replicators on a ‘chessboard’ with periodic boundary conditions; each replicator employs enzymes of different chirality on a non-chiral substrate, thereby with no selective advantage. The replication occurs randomly and with a fixed probability, providing that a sufficient amount of chemical energy is locally available. For the first time, our model includes the local balance of chemical energy in a molecular form on the substrate. The correlation between the chemical energy and the local populations is shown. Results clearly show that strong fluctuations in the number of individuals of each species and subsequent selective extinction events of one of the two species are observed. These studies may contribute to shed light on the most mysterious phase transition that occurred during the biochemical evolution of our planet
The unbiased diffusion Monte Carlo: a versatile tool for two-electron systems confined in different geometries
No full textComputational codes based on the diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various natures and geometries. In this work, we show how the application of this technique in its simplest form, that does not employ complex analytic guess functions, allows to obtain satisfactory results and, at the same time, to write programs that are readily adaptable from one type of confinement to another. This adaptability allows an easy exploration of the many possibilities in terms of both geometry and structure of the system. To illustrate these results, we present calculations in the case of two-electron hydrogen-based species (H2 and H3+) and two different types of confinement, nanotube-like and octahedral crystal field
Kinetics of Thermal Decomposition of Particulate Samples of MgCO3: Experiments and Models
Get PDFIn this work, we study the kinetics of thermal decomposition of MgCO3 in the form of particles of known size. In the experiments, the material is heated to a known temperature in a vacuum oven, and it is characterized, both before and after heating, by infrared spectroscopy and gravimetry. The agreement between the results of the two techniques is excellent. These results are rationalized by means of a model based on Languir’s law, and the comparison with the experiments allows us to estimate the activation energy of the process. The reabsorption of atmospheric water by the oxide is shown spectroscopically, finding that is strongly influenced by the temperature of the process
Kinetics of White Soft Minerals (WSMs) Decomposition under Conditions of Interest for Astrobiology: A Theoretical and Experimental Study
No full textIn this paper, the thermal decomposition kinetics of a class of minerals that we call White Soft Minerals (WSMs) is studied by means of theoretical and experimental methods, in connection to the transport of extraterrestrial organic matter to Earth and the possible use of the decomposition reaction in the characterization of these minerals in space. WSMs include, under a single denomination, carbonates and sulphates of Mg, Fe, and Ca. To improve the present knowledge of the properties of such materials, we use the following techniques: kinetic models for chemical decomposition, atmospheric entry models, spectroscopy, and gravimetric analyses. Model results show that the atmospheric entry of WSM grains is strongly affected by their thermal decomposition. The decomposition reaction, being strongly endothermic, tends to significantly lower the grain temperature during the atmospheric entry, especially at high altitudes and for grazing entries. A previously proposed infrared spectroscopic technique to evaluate the degree of advancement of the reaction is found to be in good agreement with gravimetric measurements for calcium carbonate. The numerical model developed for the atmospheric entry scenarios is used to interpret experimental results. These main findings show that an additional contribution to the reaction enthalpy is needed to reproduce the experimental results, suggesting that the present theoretical model needs improvements such as the account of gas diffusion in the materials
Quantum states and static field ionization of a cylindrical confined hydrogen atom: A diffusion Monte Carlo study
No full textIn this article, the diffusion Monte Carlo (DMC) method is applied to the study of the quantum states of a hydrogen atom confined into a cylindrical potential well. We present an independent reproduction of previous studies based on different methods, in particular the energy eigenvalues for ground and selected excited states and the polarizability of the ground state, both for finite and infinite cylinders. The static field ionization of ground and excited states of the confined atom is discussed, including the determination of the potential energy surface and equilibrium position of the proton. This study provides a further demonstration of the versatility of the DMC method for this and analogous problems.The quantum diffusion Monte Carlo method is applied to a hydrogen atom confined in a cylindrical potential well. Ionization process is studied for ground and excited states. The potential energy surfaces of the nucleus feature interesting characteristics as the electric filed increases. imag
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