Aqueous Solvation Models for Ions of the 2nd Group

Details

• Personal Author:
  Demchuk EE ; Snyder JA
• Description:
  Heats of hydration for the Group II metal ions are fairly large. Experimental values for Be2+, Mg2+ and Ca2+ are -584, -456 and -381 kcal/mol, respectively. The ability of CHARMM and AMBER force fields to effectively reproduce these large values was tested. Free energies of hydration were computed using the free-energy perturbation method. A thorough variation of the Lennard-Jones van der Waals parameters showed that both radial distribution functions and the energetics of Mg2+ and Ca2+ solvation can be reasonably reproduced within the framework of nonpolarizable force fields. However, this approach fails for the smallest representative of Group II Be2+. We demonstrate using the TlP3P water model that it is not possible to simultaneously model both solvation effects accurately. The physical/chemical reasons for this are discussed, and compromise strategies of Be2+, modeling are suggested. [Description provided by NIOSH]
• Subjects:
  Chemistry Chemistry, Analytic Metals Occupational Health Safety
• Keywords:
  Analytical-chemistry Analytical-methods Analytical-processes Metal-compounds
• ISSN:
  0065-7727
• Document Type:
  Text
• Genre:
  Abstract or Summary ; Proceedings
• Place as Subject:
  OSHA Region 3 ; West Virginia
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Division:
  HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Volume:
  227
• NIOSHTIC Number:
  nn:20025960
• Citation:
  Abstr Pap - Am Chem Soc 2004 Mar; 227(Pt 1):INOR-580
• Federal Fiscal Year:
  2004
• Peer Reviewed:
  False
• Part Number:
  1
• Source Full Name:
  Abstracts of papers - American Chemical Society
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:35ced73132d489f9453c65cbb6cd56cff1dd4a1ccfa3f3281c72006381f526df59d64b5423b6294050289840c1309719b8577ac48157d68f6b28ae285a95e5fe
• Download URL:
  https://stacks.cdc.gov/view/cdc/197115/cdc_197115_DS1.pdf
• File Type:
  [PDF - 750.78 KB ]