Formic Acid

Experiment at SPring-8 (Keijo, Mikko)

• Molar concentrations measured: (FA)x (H2O)(1-x)
  • x=100%, 0%, 50%, 25%, 75%, 12.5%, 6.25%, 87.5%, 62.5% + one very dilute sample (x to be checked) + one 'wrongly mixed' sample (x to be checked)
• Analysis of experimental data: not started. Keijo has the data.

Some key publications

• Chelli et al. JPCB 109, 17006 (2005). CPMD and classical MD for neat HCOOH liquid

Other material

• Geometry (xyz) of single molecule (the more stable trans-geometry):
  VASP-PAW/PW91 optimized  (Hakala, JCP 2011)

Strategy for calculations

• Concentrations x=0,50,100% to start with
• Following roughly the Chelli et al. method
• Force field determination
• Gromacs simulation large box
• Gromacs simulation small box
• -> CPMD simulation
• Compton profiles J_x(q) by CP2K single-point calculation for roughly 100  snapshots 
• Observable Delta J(q) = J_x - [xJ_0(q) + (1-x)J_100(q)]