石墨烯
力场(虚构)
分子
氧化物
密度泛函理论
分子动力学
材料科学
计算化学
缩放比例
平均力势
化学物理
吸附
从头算
纳米材料
纳米尺度
离子键合
纳米技术
工作(物理)
相互作用能
化学
热力学
物理
离子
物理化学
有机化学
数学
量子力学
冶金
几何学
作者
Alexandre V. Pinto,Pedro Ferreira,Pedro A. Fernandes,Alexandre L. Magalhães,María J. Ramos
标识
DOI:10.1021/acs.jpcb.2c06037
摘要
Graphene oxide (GO), a nanomaterial with promising applications that range from water purification to enzyme immobilization, is actively present in scientific research since its discovery. GO studies with computational methodologies such as molecular dynamics are frequently reported in the literature; however, the models used often rely on approximations, such as randomly placing functional groups and the use of generalized force fields. Therefore, it is important to develop new MD models that provide a more accurate description of GO structures and their interaction with an aqueous solvent and other adsorbate molecules. In this paper, we derived new force field non-bonded parameters from linear-scaling density functional theory calculations of nanoscale GO sheets with more than 10,000 atoms through an atoms-in-molecules (AIM) partitioning scheme. The resulting GAFF2-AIM force field, derived from the bonded terms of GAFF2 parameterization, reproduces the solvent structure reported in ab initio MD simulations better than the force field nowadays widely used in the literature. Additionally, we analyzed the effect of the ionic strength of the medium and of the C/O ratio on the distribution of charges surrounding the GO sheets. Finally, we simulated the adsorption of natural amino acid molecules to a GO sheet and estimated their free energy of binding, which compared very favorably to their respective experimental values, validating the force field presented in this work.
科研通智能强力驱动
Strongly Powered by AbleSci AI