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

Abstract

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.

Six ‘Must-Have’ Minerals for Life’s Emergence: Olivine, Pyrrhotite, Bridgmanite, Serpentine, Fougerite and Mackinawite

“…Computer simulations have provided insights that help in the planning of such experiments [ 159 , 168 , 169 , 170 ]. And the relatively recent development of operando techniques should allow demonstrations of, for example, coupling of steep redox/pH gradients along the metal and hydrous layers respectively including reductive recharge, to the driving of other endergonic reactions [ 171 ].…”

Prebiotic Nucleoside Synthesis: The Selectivity of Simplicity

“… Aqueous media, [24] Simple starting materials, gained from high‐energy gas phase reaction, [31] No serious changes of the initial conditions, No sequential additions of reagents, Moderate temperatures (0 °C< T <100 °C), [32, 33] Dissolved‐metal salts and porous surfaces as additives or catalysts [34, 35] …”

Prebiotic Peptide Bond Formation Through Amino Acid Phosphorylation. Insights from Quantum Chemical Simulations

“…Additionally, several theoretical works also simulated these processes, in most of the cases indicating that the presence of minerals not only favor the reactions thermodynamically but also catalyze them by lowering the free energy barriers. Reviews on the theoretical works devoted to these kinds of processes have recently appeared in the literature [35,36,37,38].…”