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IMAGE: Pictorial representation of joint experimental and computational study of materials. The study utilized the Advanced Photon Source (upper panel) and Argonne Leadership Computing Facility (lower panel). The team addressed the.
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Credit: Emmanuel Gygi, University of California, San Diego
Computer simulations hold tremendous promise to accelerate the molecular engineering of green energy technologies, such as new systems for electrical energy storage and solar energy usage, as well as carbon dioxide capture from the environment. However, the predictive power of these simulations depends on having a means to confirm that they do indeed describe the real world.
Such confirmation is no simple task. Many assumptions enter the setup of these simulations. As a result, the simulations must be carefully checked by using an appropriate validation protocol involving experimental measurements. ....

United States , Los Alamos , Oak Ridge , Maria Chan , Kendra Letchworth , Giulia Galli , Katherine Harmon , Paul Fenter , Zhan Zhang , Lawrence Berkeley , Francois Gygi , University Of California , Laboratory Directed Research , Department Of Defense , Scientific Computing Research , Us Department Of Energy , James Madison University , Nanoscale Science Research Centers , Office Of Science , Office Of Science User Facilities , University Of Chicago , Argonne National Laboratory , National Nanotechnology Initiative , Uchicago Argonne , Los Alamos National Laboratories , Office Of Science User Facility ,