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How Computers Push on the Molecules They Simulate

By Guest PostJanuary 9, 2013Scienceacceleration, albert einstein, algorithm, analytical results, artifacts, atoms and molecules, behavior, Berkeley, berkeley lab, calculation, california, california institute, chemical fuel, collide, computer method, conserve energy, david sivak, digital representation, digitize time, dna repair, driving force, effective friction, energy dense, equation, error, finite time steps, fluid, french physicist, gavin crooks, john chodera, langevin dynamics, model brownian motion, modeling molecular system, modern computer, molecular machines, molecular scale motion, molecule, momentum, natural system, nonequilibrium driving force, nonequilibrium statistical mechanics, particle, passage of time, paul langevin, photosynthesis, pollen grain, qb3, quantitative biosciences, quantum mechanics, real world, simulation, source, tenacious errors, theoretical method, thermal energy, toy models, university, velocity, water, water molecules

Berkeley Lab bioscientists and their colleagues decipher a far-reaching problem in computer simulations

Because modern computers have to depict the real world with digital representations of numbers instead of physical analogues, to simulate the continuous passage of time they have to digitize time into small slices. This kind of simulation is essential in disciplines from medical and biological research, to new materials, to fundamental considerations of quantum mechanics, and the fact that it inevitably introduces errors is an ongoing problem for scientists.

Scientists at the U.S. Department of Energy’s Lawrence Berkeley National Laboratory (Berkeley Lab) have now identified and characterized the source of tenacious errors and come up with a way to separate the realistic aspects of a simulation from the artifacts of the computer method. The research was done by David Sivak and his advisor Gavin Crooks in Berkeley Lab’s Physical Biosciences Division and John Chodera, a colleague at the California Institute of Quantitative Biosciences (QB3) at the University of California at Berkeley. The three report their results in Physical Review X. (more…)

Nano-Sandwich Technique Slims Down Solar Cells, Improves Efficiency

Researchers from North Carolina State University have found a way to create much slimmer thin-film solar cells without sacrificing the cells’ ability to absorb solar energy. Making the cells thinner should significantly decrease manufacturing costs for the technology.

“We were able to create solar cells using a ‘nanoscale sandwich’ design with an ultra-thin ‘active’ layer,” says Dr. Linyou Cao, an assistant professor of materials science and engineering at NC State and co-author of a paper describing the research. “For example, we created a solar cell with an active layer of amorphous silicon that is only 70 nanometers (nm) thick. This is a significant improvement, because typical thin-film solar cells currently on the market that also use amorphous silicon have active layers between 300 and 500 nm thick.” The “active” layer in thin-film solar cells is the layer of material that actually absorbs solar energy for conversion into electricity or chemical fuel. (more…)

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How Computers Push on the Molecules They Simulate

Nano-Sandwich Technique Slims Down Solar Cells, Improves Efficiency