Department of Physics, Saratov State University, 410012 Saratov, Russia.
Institute for Bionic Technologies and Engineering, I.M. Sechenov First Moscow State Medical University (Sechenov University), 119991 Moscow, Russia.
Molecules. 2021 Jan 11;26(2):346. doi: 10.3390/molecules26020346.
Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies the mechanical and electronic properties of a composite based on two graphene flakes and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules located between them via combination of various mathematical modeling methods. Molecular dynamics simulation showed that an adhesion between bilayer graphene and DPCC increases during nanoindentation of the composite by a carbon nanotube (CNT). Herewith, the DPPC molecule located under a nanotip takes the form of graphene and is not destroyed. By the Mulliken procedure, it was shown that the phospholipid molecules act as a "buffer" of charge between two graphene sheets and CNT. The highest values of electron transfer in the graphene/DPPC system were observed at the lower indentation point, when the deflection reached its maximum value.
石墨烯和磷脂广泛应用于生物传感和药物输送。本文通过结合各种数学建模方法，研究了由两片石墨烯和位于它们之间的二棕榈酰磷脂酰胆碱（DPPC）磷脂分子组成的复合材料的力学和电子特性。分子动力学模拟表明，在碳纳米管（CNT）对复合材料进行纳米压痕时，双层石墨烯和 DPCC 之间的粘附力会增加。在此过程中，位于纳米尖端下的 DPPC 分子呈现出石墨烯的形式，并且没有被破坏。通过 Mulliken 程序，表明磷脂分子在两个石墨烯片和 CNT 之间充当电荷的“缓冲器”。在压痕点较低、挠度达到最大值时，在石墨烯/DPPC 体系中观察到电子转移的最高值。
