Adsorption of glycine on cometary dust grains: II—Effect of amorphous water ice

Escamilla‐Roa, Elizabeth; Moreno, F.

doi:10.1016/j.pss.2012.10.017

Cited by 22 publications

(50 citation statements)

References 48 publications

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“…45 In the optimized adsorption complex, the water molecule adopts a parallel disposition (Figure 2a) with respect to the surface according to previous theoretical results. 23,44 However, these previous calculations were based on empirical interatomic potentials and showed the water adsorbed at longer distances to the surface (Mg···O w = 3.02 Å) than our results. Our results are closer to experimental studies of the water−dolomite interface where a distance of water molecule layer to the metal layer of dolomite surface was found to be about 2.26 Å.…”

Section: ■ Methodologycontrasting

confidence: 89%

Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

et al. 2013

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Dolomite (CaMg(CO 3 ) 2 ) is a sedimentary mineral that is found in the majority of natural carbonate rocks. Dolomite has been used in the treatment of polluting agents, and as a potential adsorbent of CO 2 . Dolomite is usually associated with oil deposits. Secondary oil recovery is a problem related to the adsorption processes of hydrocarbons onto rocks covering the rock surface as a film. The aim of the present study is to investigate the adsorption processes of water and several organic molecules (hexane, cyclohexane, cyclohexene, and benzene) onto the most stable (101̅ 4) dolomite surface by means of Density Functional Theory (DFT) calculations for microcalorimetry applications. One molecule was adsorbed per surface, and different adsorption configurations were explored. Adsorption energy (AE) of water was 16.27 kcal/mol, whereas the AE of the different organic compounds investigated ranged between 3.14 and 5.00 kcal/mol, being much lower than water due to the lack of H bonding and electrostatic interactions that are present in the adsorption of water. Surface tension (σ) was calculated in all adsorption complexes. The difference of σ between the pristine surface and the adsorption complexes was correlated with the experimental enthalpy of immersion, finding a good agreement.

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Section: ■ Methodologycontrasting

confidence: 89%

Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

et al. 2013

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“…Escamilla–Roa and co-workers performed a set of studies focused on the interaction of Gly with the non-polar and polar forsterite (100) surfaces, both in dry conditions [188] and in the presence of thin layers of H 2 O [189] and H 2 O/NH 3 [190]. Forsterite surfaces were modelled adopting a periodic approach at the PBE/PWs theory level.…”

Section: In Silico Prebiotic Studies On Mineral–organic Interactionsmentioning

confidence: 99%

“…On the non-polar surface Gly adsorbed by adopting a (O,O) mode, while on the polar surface this occurred through a (N,O) mode, with calculated adsorption energies of −66.7 and −96.1 kcal mol −1 , respectively. In the presence of a thin H 2 O layer (modelled by the insertion of 5 H 2 O molecules) [189], authors studied two extreme cases: (1) Gly adsorption on the mineral surface covered by the H 2 O layer, and (2) simultaneous adsorption of Gly and the H 2 O layer (see Figure 11C,D, respectively). Results indicated that this second scenario is more favourable because the interaction of Gly on the H 2 O layer was weaker (only H-bonds were possible, interaction energy of −18.5 kcal mol −1 ) compared with the direct interaction of Gly with the silicate surface and the surrounding water molecules (both dative covalent and H-bond interactions were established, interaction energy of −157.9 kcal mol −1 ).…”

Section: In Silico Prebiotic Studies On Mineral–organic Interactionsmentioning

confidence: 99%

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Rimola

Sodupe

Ugliengo

2019

Life

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There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. The hurdle of an overly diluted primordial soup occurring in the free ocean may have been overcome by the adsorption and concentration of relevant molecules on the surface of abundant minerals at the sea shore. Specific organic–mineral interactions could, at the same time, organize adsorbed molecules in well-defined orientations and activate them toward chemical reactions, bringing to an increase in chemical complexity. As experimental approaches cannot easily provide details at atomic resolution, the role of in silico computer simulations may fill that gap by providing structures and reactive energy profiles at the organic–mineral interface regions. Accordingly, numerous computational studies devoted to prebiotic chemical evolution induced by organic–mineral interactions have been proposed. The present article aims at reviewing recent in silico works, mainly focusing on prebiotic processes occurring on the mineral surfaces of clays, iron sulfides, titanium dioxide, and silica and silicates simulated through quantum mechanical methods based on the density functional theory (DFT). The DFT is the most accurate way in which chemists may address the behavior of the molecular world through large models mimicking chemical complexity. A perspective on possible future scenarios of research using in silico techniques is finally proposed.

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“…The harmonic vibration frequencies were calculated with Castep by means of finite atomic displacements and by diagonalizing the mass‐weighted second‐derivative Hessian matrix. This methodology has been previously used to describe successfully the spectroscopic properties of several minerals (Escamilla‐Roa & Moreno, , ).…”

Section: Computational Modeling Methodologymentioning

confidence: 99%

“…Olivine grains have been also found in meteorites and in the cometary dust of samples from the Stardust mission (Messenger et al, 2005). Experimental and theoretical studies on the stability and hydration of different olivine surfaces have been reported along with its role in serpentinization processes (de Leeuw et al, 2000;Escamilla-Roa & Moreno, 2013). Chemisorption processes have been reported in the solid-gas interface of grains of olivine dust (Escamilla-Roa & Moreno, 2012;Escamilla-Roa & Sainz-Díaz, 2014;Escamilla-Roa et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

Growth of Self‐Assembling Tubular Structures of Magnesium Oxy/Hydroxide and Silicate Related With Seafloor Hydrothermal Systems Driven by Serpentinization

Sainz‐Díaz

Escamilla‐Roa

Cartwright

2018

Geochem Geophys Geosyst

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Tubular structures self‐assemble from precipitating magnesium salts under the chemical garden chemobrionic growth process. Two experimental procedures, the dissolution of magnesium salt pellets and the injection of magnesium salt solutions into silicate solutions, were explored to reproduce in the laboratory the geochemical conditions under which similar structures may form from mineral‐rich fluids at some seafloor hydrothermal vents driven by serpentinization. X‐ray diffraction and Raman microspectroscopy applied to the materials formed indicated the presence of layers of magnesium silicate and magnesium oxide/hydroxide. Quantum mechanical calculations based on density functional theory were performed on models of hydrated magnesium silicate surfaces and related minerals to explain the Raman spectroscopy results. We examine the precipitate morphology, chemical structure, and crystal or mineral structure in our experiments and how these change with the reaction conditions. This is a fascinating example in geochemistry of a self‐organizing nonequilibrium process that creates complex structures.

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Adsorption of glycine on cometary dust grains: II—Effect of amorphous water ice

Cited by 22 publications

References 48 publications

Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

Adsorption of Molecules onto (101̅4) Dolomite Surface: An Application of Computational Studies for Microcalorimetry

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Growth of Self‐Assembling Tubular Structures of Magnesium Oxy/Hydroxide and Silicate Related With Seafloor Hydrothermal Systems Driven by Serpentinization

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