Machine Learning Analysis of Raman Spectra To Quantify the Organic Constituents in Complex Organic-Mineral Mixtures.

Important decisions in local agricultural policy and practice often hinge on the soil's chemical composition. Raman spectroscopy offers a rapid noninvasive means to quantify the constituents of complex organic systems. But the application of Raman spectroscopy to soils presents a multifaceted challenge due to organic/mineral compositional complexity and spectral interference arising from overwhelming fluorescence.

Earth's volatile depletion trend is consistent with a high-energy Moon-forming impact.

The abundance of volatile elements in the silicate Earth relative to primitive chondrites provides an important constraint on the thermochemical evolution of the planet. However, an overabundance of indium relative to elements with similar nebular condensation temperatures is a source of debate. Here we use ab initio molecular dynamics simulations to explore the vaporization behavior of indium from pyrolite melt at conditions of the early magma ocean just after the Moon-forming impact.

Genesis of a CO-rich and HO-depleted atmosphere from Earth's early global magma ocean.

The magma ocean was a important reservoir for Earth’s primary volatiles. Understanding the volatile fluxes between the early atmosphere and the magma ocean is fundamental for quantifying the volatile budget of our planet. Here we investigate the vaporization of carbon and hydrogen at the boundary between the magma ocean and the thick, hot early atmosphere using first-principles molecular dynamics calculations.

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package.

We have developed a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts, water-based fluids, and various supercritical fluids. The package is a collection of Python scripts that include two major libraries dealing with file formats and with crystallography.

Buoyancy and Structure of Volatile-Rich Silicate Melts.

The early Earth was marked by at least one global magma ocean. Melt buoyancy played a major role for its evolution. Here we model the composition of the magma ocean using a six-component pyrolite melt, to which we add volatiles in the form of carbon as molecular CO or CO and hydrogen as molecular HO or through substitution for magnesium.

Carbon sequestration during core formation implied by complex carbon polymerization.

Current estimates of the carbon flux between the surface and mantle are highly variable, and the total amount of carbon stored in closed hidden reservoirs is unknown. Understanding the forms in which carbon existed in the molten early Earth is a critical step towards quantifying the carbon budget of Earth's deep interior. Here we employ first-principles molecular dynamics to study the evolution of carbon species as a function of pressure in a pyrolite melt.