For most of history, science had no answer to the question of the origins of life. In fact, it was less than a century ago that we found initial proof of one possible way life came to be, and it turned out that the answer is soup. But not just any soup.  

Some call it primordial soup, others prebiotic soup. Basically, it consists of a mix of inorganic molecules, light, heat and electricity. In the 1920s, Alexander Oparin and J.B.S. Haldane (separately) hypothesized that this primordial soup was where the first biomolecules were created. Over time, they became more and more complex and eventually led to the first unicellular organisms.  

However, one thing was missing. There was no proof that it was possible to spontaneously make organic matter from inorganic molecules.  

It wasn’t until 1952 that this was demonstrated for the first time. At the University of Chicago, Stanley Miller and Harold Urey concocted an experiment that put the primordial soup theory to the test.  

The scientists built a complex set up where flasks were connected by tubes. One flask contained water to model the oceans, while a gas chamber containing a mix of methane, ammonia and hydrogen replicated the atmosphere composition back when there was no life on Earth. The water was heated to make steam enter the gas chamber, where electric discharges were released onto the mix.

After a week of running the experiment, the scientists analyzed the chemicals produced during the reaction. They found five different amino acids, which are the building blocks of proteins, and one of the earliest organic precursors necessary for life on Earth. This was a groundbreaking discovery that sparked a new era of research into the origins of life. Years later, scientists used more advanced techniques to analyze samples that were preserved from the original experiment and found even more amino acids than Miller and Urey initially reported.  

Simulating the primordial soup experiment

Over 70 years have passed since the primordial soup experiment was first reported, and chemistry research has made significant strides since then. Today, chemical simulations are a major tool for resolving real-world R&D challenges, providing detailed insights into the properties and behaviors of various molecular and material systems.

The question now is, could we repeat this historical experiment with modern tools? Would simulations be able to replicate how organic molecules were created for the first time?

There is, in fact, a tool that makes this possible. It's called the quantum nanoreactor. This fancy-named technique is used to predict the outcomes of a reaction by simulating the interactions between chemicals at a certain temperature and pressure. To do this, the quantum nanoreactor relies on ab initio molecular dynamics, a simulation method that analyzes how atoms move and interact with each other over time following the laws of quantum mechanics.

So, we set out to use the nanoreactor feature in QuantistryLab to discover the chemical reactions that are taking place in the primordial soup experiment and compare the results of the simulation with the results of the original experiment.  

The first step was to set up the experiment. We created a mixture of inorganic molecules including hydrogen, methane, water and ammonia using QuantistryLab’s compound library. We also added oxidized carbon molecules such as carbon monoxide and carbon dioxide, as more recent research conducted by Miller himself showed that the early Earth’s atmosphere may have had a higher oxygen content than we previously thought. All that was left was to run the nanoreactor simulation at a high temperature (1,200 °K, or approximately 927 °C) to see which molecules emerged during the reaction.

The results of the simulation revealed multiple compounds and side products. Using QuantistryLab’s machine-learning reaction map, we identified exactly what we were looking for: a variety of organic molecules, including several amino acid-like molecules.

Our results are in qualitative agreement with other simulations reported in the scientific literature. By combining the nanoreactor technique with machine learning algorithms, similar to QuantistryLab's approach, researchers have shown that hundreds of chemical pathways can lead to the formation of glycine, the simplest amino acid form, under early Earth’s atmospheric conditions. This proves that while the process may be slow, there is a good chance that simple amino acids will emerge over time under the right conditions.

Interestingly, glycine and other simple amino acids have been found in multiple meteorites over the past 50+ years, leading scientists to study how this molecule is formed in space and how it travels to us. There is even a scientific hypothesis that meteorites impacting on Earth at a high temperature and pressure could have been responsible for the creation of the first amino acids that eventually gave way to life.

Going forward, researchers are trying to answer the question of how the first amino acids turned into more complex molecules and eventually created life. It has taken billions of years of evolution for these simple organic molecules to transform into the breathtaking variety of complex structures, such as DNA, RNA, and proteins, that make life possible on Earth. While we’re not yet able to simulate these evolutionary processes with current state-of-the-art technology, we might be able to crack it sooner than you’d think. In fact, recent research has shown that evolutionary simulators can be used to create new versions of existing proteins that would have only occurred naturally after 500 million years of evolution. As we push the frontiers of science and technology, one day we might finally be able to fully unravel the mystery of how life came to be.

The power of chemical simulations extends far beyond replicating and providing insights into historical experiments. More and more, this technology is actively used in R&D to discover, develop and optimize novel chemicals and materials. The advantage of using multiscale simulations like those available within QuantistryLab is that the user can easily run multiple iterations and explore different scenarios by tweaking the composition and the conditions with just a few clicks, saving researchers vast amounts of time and resources when compared to performing complicated experiments multiple times.

The quantum nanoreactor can be used to study and discover chemical reactions across a wide range of applications. For example, in developing next-generation battery materials, simulations can predict the effects of various conditions on the behavior of electrodes and electrolytes, enabling the investigation of ways to enhance battery performance.

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