It's elemental: Accurate analysis of Earth's core with molecular dynamics simulation
Water, water everywhere: Polarization dramatically affects H2O structure revealed through molecular dynamics simulation
Evidence of a new phase in liquid hydrogen
Local icosahedral order in metallic glasses
It's complicated: Hidden protein folding complexity revealed by simple Markov state models
The self-improvement of lithium-ion batteries
(Phys.org)—The search for clean and green energy in the 21st century requires a better and more efficient battery technology. The key to attaining that goal may lie in designing and building batteries not ...
Sitting still or going hunting: Which works better?
For the kinds of animals that are most familiar to us—ones that are big enough to see—it's a no-brainer: Is it better to sit around and wait for food to come to you, or to move around and find it? Larger ...
What a ride! Researchers take molecules for a spin (w/ Video)
(PhysOrg.com) -- Kolomeisky and Rice graduate student Alexey Akimov have taken a large step toward defining the behavior of these molecular whirligigs with a new paper in the American Chemical Society's Journal of Physical ...
Simulations solve a 20-year-old riddle about why nebulae around masssive stars don't disappear
The birth of the most massive stars -- those ten to a hundred times the mass of the Sun --has posed an astrophysical riddle for decades. Massive stars are dense enough to fuse hydrogen while they're still ...
New charging method could greatly reduce battery recharge time
Water acts as catalyst in explosives
The most abundant material on Earth exhibits some unusual chemical properties when placed under extreme conditions.
Molecular traffic jam makes water move faster through nanochannels
Cars inch forward slowly in traffic jams, but molecules, when jammed up, can move extremely fast.
Molecular dynamics simulations reveal mechanisms by which metal nanowires deform or break under strain
Experimentalists searching for strong structural materials have established that nanocrystalline metals, which have average grain sizes smaller than 100 nanometers, are stronger, harder and more resistant ...
Parallel in time algorithms enable simulation of long-lasting chemical processes
(Phys.org) —Molecular dynamics simulations often require too much time to be practical for simulating important chemical processes that take place on long timescales. Using EMSL-developed NWChem, researchers ...