Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Application of the CLAYFF and the DREIDING Force Fields for Modeling of Alkylated Quartz Surfaces
Langmuir ( IF 3.7 ) Pub Date : 2019-04-03 00:00:00 , DOI: 10.1021/acs.langmuir.9b00527 Aleksandr Abramov 1 , Stefan Iglauer 1
Langmuir ( IF 3.7 ) Pub Date : 2019-04-03 00:00:00 , DOI: 10.1021/acs.langmuir.9b00527 Aleksandr Abramov 1 , Stefan Iglauer 1
Affiliation
|
To extend applicability and to overcome limitations of combining rules for nonbond potential parameters, in this study, CLAYFF and DREIDING force fields are coupled at the level of atomic site charges to model quartz surfaces with chemisorpt hydrocarbons. Density functional theory and Bader charge analysis are applied to calculate charges of atoms of the OC bond connecting a quartz crystal and an alkyl group. The study demonstrates that the hydrogen atom of the quartz surface hydroxyl group can be removed and its charge can be redistributed among the oxygen and carbon atoms of the OC bond in a manner consistent with the results calculated at the density functional level of theory. Augmented with modified charges of the OC bond, force fields can then be applied to a practical problem of evaluation of the contact angle of a water droplet on alkylated quartz surfaces in a carbon dioxide environment, which is relevant for carbon geo-sequestration and in a broader context of oil and gas recovery. Alkylated quartz surfaces have been shown to be extremely hydrophobic even when the surface density of hydroxyl groups is close to the highest naturally observed density of 6.2 OH groups per square nanometer.
中文翻译：
CLAYFF和DREIDING力场在烷基化石英表面建模中的应用
为了扩展适用性并克服非键势参数组合规则的局限性，在这项研究中，将CLAYFF和DREIDING力场耦合到原子位电荷的水平上，以化学吸附碳氢化合物对石英表面进行建模。应用密度泛函理论和Bader电荷分析来计算连接石英晶体和烷基的OC键原子的电荷。研究表明，石英表面羟基的氢原子可以被除去，并且其电荷可以在OC键的氧和碳原子之间重新分布，其方式与在密度泛函理论上计算的结果相一致。增补了OC债券的修改费用，然后可以将力场应用于在二氧化碳环境中评估水滴在烷基化石英表面上的接触角的实际问题，这对于碳固存和更广泛的油气采收而言是重要的。即使羟基的表面密度接近每平方纳米6.2 OH基团的最高自然观察密度，烷基化的石英表面也显示出极强的疏水性。
更新日期：2019-04-03
中文翻译：
CLAYFF和DREIDING力场在烷基化石英表面建模中的应用
为了扩展适用性并克服非键势参数组合规则的局限性，在这项研究中，将CLAYFF和DREIDING力场耦合到原子位电荷的水平上，以化学吸附碳氢化合物对石英表面进行建模。应用密度泛函理论和Bader电荷分析来计算连接石英晶体和烷基的OC键原子的电荷。研究表明，石英表面羟基的氢原子可以被除去，并且其电荷可以在OC键的氧和碳原子之间重新分布，其方式与在密度泛函理论上计算的结果相一致。增补了OC债券的修改费用，然后可以将力场应用于在二氧化碳环境中评估水滴在烷基化石英表面上的接触角的实际问题，这对于碳固存和更广泛的油气采收而言是重要的。即使羟基的表面密度接近每平方纳米6.2 OH基团的最高自然观察密度，烷基化的石英表面也显示出极强的疏水性。
京公网安备 11010802027423号