Applying computational chemistry to simulate realistic chemical processes | 2/21/2019 | Staff
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The waters of science are muddy these days—especially at the University of California San Diego where all that separates a chemist from a physicist in some cases is office drywall. Chemists ask the questions in their experiments, and physicists supply the answers with the tools needed to do the job. Sometimes that job needs to be quicker and easier, so a computational expert is called in. Add a biological specialist to the mix and you've got a recipe for cutting-edge science that breaks bounds. And the beauty of the bound-breaking in Chemist Francesco Paesani's "lab" begins with the most basic of elements—water.

"Water is a key solvent, and the substance that has been studied the most historically," explained Paesani. "It is dynamic; it moves constantly and creates bonds that sometimes break apart—similar to partners on a dance floor. We've been successful modeling it."

Paesani - Team - Researchers—from - Undergraduate - Scholars—applies

What that means is Paesani and his team of researchers—from undergraduate to postdoctoral scholars—applies computational chemistry to simulate realistic chemical processes. In ocean water, for example, those processes occur between the water molecules and a multitude of organic and biological compounds. To model the reactions, Paesani's research group transforms the chemical realities of ocean water into a computerized model matrix of colorful molecules that dance around the screen. The simulation gives rise to observations that can be probed, measured and calculated to test how they match up with the real thing.

With new funding from the U.S. Department of Energy, the job of Paesani's virtual lab is to collect data on the properties of materials, like water, apply it to machine learning, optimize the material through modifications based on simulations and then synthesize an ideal material that could be used, for example, to extract water from the atmosphere.

Hydrogen - Bonds - Water - Life - Paesani

"The hydrogen bonds of water are critical for all life," noted Paesani. "Water...
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