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Because this technique requires periodic boundary conditions, its micro·canonical ensemble also conserves linear momentum and the generator of Galilean boosts. For 10 points each:
[10m] Name this general technique that estimates chemical properties by numerically integrating the equations of motion for atoms subjected to a force field inside a box.
ANSWER: molecular dynamics [or MD]
[10e] The MD micro·canonical ensemble assumes volume, particle number, and this quantity are constant. This quantity is the sum of heat and work by the First Law.
ANSWER: internal energy [or U; or total energy or E; prompt on energy]
[10h] For most applications, MD simulations ought to be run in this ensemble, which better reflects the conditions in which most chemical reactions happen. This ensemble’s potential is the Gibbs free energy.
ANSWER: isothermal-isobaric ensemble [or isobaric-isothermal ensemble; or NPT ensemble; or constant pressure and temperature ensemble; or constant temperature and pressure ensemble; reject “isothermal ensemble,” “constant temperature ensemble,” “isobaric ensemble,” or “constant pressure ensemble”]
<Chemistry>

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Summary

2023 ACF Nationals04/22/2023Y2412.9271%54%4%

Data

Florida ABrown A1010020
Chicago BChicago A1010020
Johns Hopkins AVanderbilt A010010
MIT ANorthwestern A0000
Michigan ANYU A0000
Penn State AMcGill A0000
Virginia ARutgers A1001020
South Carolina AGeorgia Tech B100010
Stanford AGeorgia Tech A1010020
Toronto AMinnesota A010010
UC Berkeley AColumbia A1010020
Penn AYale B100010
Claremont AIllinois A010010
Indiana ACornell B010010
Harvard ANorth Carolina A1010020
Chicago CTexas A1010020
Iowa State AWUSTL B1010020
Ohio State ACornell A010010
Rutgers BFlorida B010010
WUSTL AMaryland A100010
Minnesota BColumbia B010010
Purdue AHouston A1010020
Imperial AUC Berkeley B010010
Yale ADuke A1010020