Parallel tempering Monte Carlo simulations of the water heptamer anion
- 作者：Albert DeFusco ; Thomas Sommerfeld ; Kenneth D. Jordan
- 关键词：Phytochemicals ; Peroxisome proliferator-activated receptor γ ; (PPARγ ; ) ; CCAAT/enhancer-binding proteins (C/EBPs) ; Extracellular signal-regulated kinase (ERK) ; Apoptosis
- 刊名：Chemical Physics Letters
- 出版年：2008
- 期刊代码：7_00092614
- 类别：ph
- 出版时间：10 April 2008
- 卷：455
- 期：4-6
- 页码：135-138
- 文件大小：1211 K
摘要
Parallel tempering Monte Carlo simulations of the water heptamer anion have been performed for temperatures ranging from 42 to 200 K. At low temperatures, a single peak near 250 meV in the electron binding energy distribution is obtained, while at high temperatures a second, weak peak near 450 meV is observed, in good agreement with those observed experimentally. It is further confirmed that the high electron binding energies are due to hydrogen bonding networks with large net dipole moments and, in most cases, also containing a single double-acceptor monomer, while weak electron binding arises from configurations with smaller dipoles.