DOI: 10.5061/dryad.9cnp5hqjh
title: Intermolecular hydrogen bond ruptured by graphite with different lamellar number

description: Intermolecular hydrogen bonds are formed through the electrostatic
 attraction between the hydrogen nucleus on a strong polar bond and high
 electronegative atom with an unshared pair of electrons and a partial
 negative charge. It affects the physical and chemical properties of
 substances. Based on this, we presented a physical method to modulate
 intermolecular hydrogen bonds for not changing the physical-chemical
 properties of materials. The graphite and graphene is added into the
 glycerol respectively by being used as a viscosity reducer in this paper.
 The samples are characterized by Raman and 1H-NMR. Results show that
 intermolecular hydrogen bonds are adjusted by graphite or graphene. The
 rheology of glycerol is reduced to varying degrees. TEM and computer
 simulation show that the spatial limiting action of graphite or graphene
 is the main cause of breaking the intermolecular hydrogen bond network
 structure. We hope this work reveals the potential interplay between
 nanomaterials and hydroxyl liquids, which will contribute to the field of
 solid-liquid coupling lubrication.
description: Figure 1. Raman spectrum of
 graphite and graphene in glycerol. Figure 1a is the Raman spectrum peak of
 graphite and infiltrated graphite. Figure 1b is the Raman spectrum peak of
 graphene and infiltrated graphene. They were analyzed by HORIBA
 LABRAM_HR800 Raman spectrometer in the State Key Laboratory of tribology,
 Tsinghua University. The laser wavelength is 633 nm, Liquid nitrogen
 cooled InGaAs detector and Equipped with XYZ automatic platform. The
 accuracy is 0.1um. Graphite nanoparticles and graphene are purchased from
 Nanjing XFNANO Materials Tech Co., Ltd and The Six Element Inc.,
 respectively. The test data were processed and plotted by originpro 8.5.1
 software. Figure
 2. <sup>1</sup>H-NMR of samples.<b> </b>Figure 2a
 is the <sup>1</sup>H-NMR spectrum peak of graphite and
 glycerol mixture. Figure 2b is the <sup>1</sup>H-NMR spectrum
 peak of graphene and glycerol mixture. <sup>1</sup>H-NMR was
 carried out using dimethyl sulfoxide-d6 as solvent and configuring
 0.5mol/L detection solution concentration. It was analyzed by JNM-ECA600
 nuclear magnetic resonance spectrometer, which was performed at Tsinghua
 University. The test data were processed and plotted by originpro 8.5.1
 software. Figure
 3. Rheological curves of samples. Figure 3a is the Rheological behavior of
 graphite and glycerol mixtures. Figure 3b is the Rheological behavior of
 graphene and glycerol mixtures. The mixtures were analyzed by Anton Paar
 Physica MCR301 in the State Key Laboratory of tribology, Tsinghua
 University. The air-bearing torque of 0.002 μNm to 200 mNm and the
 detection temperature was 25±1°C. The test data were processed and plotted
 by originpro 8.5.1 software. Figure 4. TEM images of
 infiltrated graphite and graphene. Figure 4a is the distribution of
 graphite in glycerol before shearing. Figure 4b is the distribution of
 graphite in glycerol after shearing. Figure 4c is the distribution of
 graphene in glycerol. They were carried out by JEM-2100 TEM, which was
 performed at Tsinghua University. Lanthanum hexaborate filament.
 Accelerating voltage is 80-200kv. The point resolution is 0.23nm.The
 lattice resolution is 0.19nm. Figure 5, Figure 6, Figure 7 are
 the results of computer simulation. And Figure 8 is a mechanism analysis
 diagram based on the simulation results. All of these are calculated by
 Materials Studio 8.0 in the State Key Laboratory of tribology, Tsinghua
 University. The construction parameters of periodic single layer graphene
 is that its supercell range was (6, 6, 1). Its lengths (Å) were a=12.6,
 b=14.8 and c=6.8. Its angles were α=β=γ=90°. (1) The adsorption simulation in
 Figure 5 was carried out by using the adsorption locator module in MS
 software. (2) The
 differential charge density simulation of adsorption system in Figure 6
 was based on PBE functional in GGA by Castep model in MS
 software. (3)
 Figure 7 shows the measurement of the bond length of glycerol before and
 after adsorption.
description: The .rar file contains the original data of all calculation
 simulations. All data are operated by Materials Studio software, the
 version of which is Materials Studio v8.0.0.843. When viewing the original
 data, you only need to open the .stp type file through Materials Studio
 software. The two folders in the .rar file are the root data storage
 locations of the two .stp file.