Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany.
Beilstein J Nanotechnol. 2013 Apr 22;4:269-77. doi: 10.3762/bjnano.4.29. Print 2013.
The effect of solvation on the adsorption of organic molecules on graphite at room temperature has been addressed with force-field molecular dynamics simulations. As a model system, the solvation of a bis(terpyridine) isomer in water and 1,2,4-trichlorobenzene was studied with an explicit solvation model. The inclusion of solvation has a noticeable effect on adsorption energies. Although the results of the various considered force fields differ quite significantly, they all agree that the adsorption of BTP from the TCB solvent is almost thermoneutral. The substrate simply acts as a template to allow a planar arrangement of the network, which is stabilized by the intermolecular interaction. Using an atomic thermodynamics approach, the order of the stability of various network structures as a function of the chemical potential is derived yielding a sequence in agreement with the experiment.
采用力场分子动力学模拟研究了室温下溶剂化效应对有机分子在石墨上吸附的影响。以双（三联吡啶）异构体在水和 1,2,4-三氯苯中的溶剂化为模型体系，采用显式溶剂化模型进行了研究。溶剂化的包含对吸附能有显著影响。尽管各种考虑的力场的结果差异非常大，但它们都同意从 TCB 溶剂中吸附 BTP 几乎是热中性的。基底只是作为模板，允许网络的平面排列，分子间相互作用稳定了这种排列。使用原子热力学方法，推导出各种网络结构随化学势变化的稳定性顺序，得到的序列与实验一致。
