ps5_solution - (Similar to Fig 1b in Ref The images in this...

Info iconThis preview shows pages 1–2. Sign up to view the full content.

View Full Document Right Arrow Icon
10.675 Assignment #5 due 11/23/04 In this problem set, you will use CPMD to study the dynamics of a proton transferring among water molecules (H 9 O 4 + ). And you can compare what you observe with the literature report (Ref: Nature, vol. 397 , 1999, 601). Solution: The detailed procedure has been described in the problem statement. Here in the solution, we will only present the snapshots from the simulations (5000 steps). [Left: DynamicBond; Right: Hydrogen Bond] Snapshot 1 (Frame 1): H 9 O 4 + has an H 3 O + core that donates three hydrogen bonds to its neighboring H 2 O molecules. (Similar to Fig. 1a in Ref.) Snapshot 2 (Frame 141): One of the three protons of the H 3 O + core migrates along its hydrogen bond and forms an H 5 O 2 + , in which this proton is equally share between two water molecules.
Background image of page 1

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Background image of page 2
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: (Similar to Fig. 1b in Ref.) The images in this solutions file were made with VMD/NAMD/BioCoRE/JMV/other software support. VMD/NAMD/BioCoRE/JMV/ is developed with NIH support by the Theoretical and Computational Biophysics group at the Beckman Institute, University of Illinois at Urbana-Champaign. Courtesy of the Theoretical and Computational Biophysics group at the Beckman Institute, University of Illinois at Urbana-Champaign. Used with permission. Snapshot 3 (Frame 335): H 9 O 4 + formed again. And three are three hydrogen bonds in the system again. Snapshot 4 (Frame 434): Further migration of a different proton in H 3 O + forms another H 5 O 2 + with one hydrogen bond. (Similar to Fig. 1d in Ref.)...
View Full Document

This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

Page1 / 2

ps5_solution - (Similar to Fig 1b in Ref The images in this...

This preview shows document pages 1 - 2. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online