Ab Initio Study of the Origin of Life in the Upper Mantle of Earth

How life started on Earth is a long-time unsolved mystery. There are a few hypotheses ranging from outer space to deep Earth. In this work, we studied the possibility of the origin of life at extreme pressure (P) and temperature (T) conditions as found in Earth's upper mantle. We applied extensive ab initio molecular dynamics (AIMD) simulations to study chemical reactions in C-H-O-N fluids at high P and high T. We found many important precursors, such as formaldehyde, formic acid, isocyanic acid, and formamide, which have great potential to form building blocks of life. Particularly, glycine, the smallest amino acid, was detected in the chemical products. We applied free energy calculations to estimate the suitable P-T conditions for those important organic molecules. Our study helps to advance our understanding of biomolecular reactions under extreme conditions with important implications for the deep Earth hypothesis of the origin of life.