PMID- 15836070
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20060427
LR  - 20050419
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 122
IP  - 8
DP  - 2005 Feb 22
TI  - Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P 
      water: a molecular dynamics simulation study.
PG  - 84514
AB  - We have carried out molecular dynamics simulations of a Li(+) ion in water over a 
      wide range of temperature (from 248 to 368 K). The simulations make use of the 
      atom-bond electronegativity equalization method-7P water model, a seven-site 
      flexible model with fluctuating charges, which has accurately reproduced many 
      bulk water properties. The recently constructed Li(+)-water interaction potential 
      through fitting to the experimental and ab initio gas-phase binding energies and 
      to the measured structures for Li(+)-water clusters is adopted in the 
      simulations. ABEEM was proposed and developed in terms of partitioning the 
      electron density into atom and bond regions and using the electronegativity 
      equalization method (EEM) and the density functional theory (DFT). Based on a 
      combination of the atom-bond electronegativity equalization method and molecular 
      mechanics (ABEEM/MM), a new set of water-water and Li(+)-water potentials, 
      successfully applied to ionic clusters Li(+)(H(2)O)(n)(n=1-6,8), are further 
      investigated in an aqueous solution of Li(+) in the present paper. Two points 
      must be emphasized in the simulations: first, the model allows for the charges on 
      the interacting sites fluctuating as a function of time; second, the ABEEM-7P 
      model has applied the parameter k(lp,H)(R(lp,H)) to explicitly describe the 
      short-range interaction of hydrogen bond in the hydrogen bond interaction region, 
      and has a new description for the hydrogen bond. The static, dynamic, and 
      thermodynamic properties have been studied in detail. In addition, at different 
      temperatures, the structural properties such as radial distribution functions, 
      and the dynamical properties such as diffusion coefficients and residence times 
      of the water molecules in the first hydration shell of Li(+), are also simulated 
      well. These simulation results show that the ABEEM/MM-based water-water and 
      Li(+)-water potentials appear to be robust giving the overall characteristic 
      hydration properties in excellent agreement with experiments and other molecular 
      dynamics simulations on similar system.
FAU - Li, Xin
AU  - Li X
AD  - Department of Chemistry, Liaoning Normal University, Dalian 116029, People's 
      Republic of China.
FAU - Yang, Zhong-Zhi
AU  - Yang ZZ
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2005/04/20 09:00
MHDA- 2005/04/20 09:01
CRDT- 2005/04/20 09:00
PHST- 2005/04/20 09:00 [pubmed]
PHST- 2005/04/20 09:01 [medline]
PHST- 2005/04/20 09:00 [entrez]
AID - 10.1063/1.1853372 [doi]
PST - ppublish
SO  - J Chem Phys. 2005 Feb 22;122(8):84514. doi: 10.1063/1.1853372.