New book on simulating chemistry under extreme conditions

A new book edited by Nir Goldman covers several computational approaches to simulate a range of chemical reactions relevant to deep carbon science, from prebiotic chemistry that led to the origin of life to hydrocarbons under extreme temperatures and pressures.

Book Cover
Courtesy of Springer

A new book, edited by DCO Extreme Physics and Chemistry Community member Nir Goldman (Lawrence Livermore National Laboratory, USA), covers the use of multiple approaches for simulating various types of organic chemistry under electromagnetic fields and extreme pressure and temperature conditions. The book is entitled “Computational Approaches for Chemistry Under Extreme Conditions.” 

“The goal was to consolidate disparate simulation methods that are geared to studying materials under reactive conditions, particularly carbon-containing materials, into a single source,” said Goldman. He hopes that the volume will be educational both for novices and for experimental scientists branching out into computational approaches. “There are lots of scientists doing cutting-edge work in these research areas,” said Goldman. “For someone who is coming in new, or someone who doesn’t do calculations but is interested in learning how the calculations work, it’s very hard to know where to begin.”

The book covers computational techniques ranging from quantum calculations, to molecular dynamics simulations, and machine learning methods. These techniques can simulate chemical reactions starting with atomic-level simulations and scaling up to different kinds of coarse-grained simulations, which are simplified versions of complex systems.

The methods are applicable to studying a broad range of fields, including prebiotic chemistry in surface environments, organic compounds within planetary interiors, high-pressure synthesis of new compounds, and energetic materials, such as oil, gas, and explosives, under extreme conditions. 

The new book is published by Springer and is available in hardcover, eBook, and as downloadable chapters.

 

computation figure
The free energy surface for the bonding of two glycine molecules in solution to form a diglycine peptide. The free energy surface can be thought of as a manifold of possible pathways leading from reactants to products. Credit: Nir Goldman


 

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