研究目的
Investigating the supramolecular structure between barbituric acid and an amphiphilic melamine derivative at the air/water interface to understand the molecular orientations and hydrogen bonding through HD-VSFG spectroscopy and AIMD simulations.
研究成果
The study provides direct evidence for the complementary hydrogen-bonding network between BA and 2C12 mela at the air/water interface, revealing strong hydrogen bonds and molecular orientations through HD-VSFG spectroscopy and AIMD simulations.
研究不足
The study is limited by the computational demands of AIMD simulations, which restrict the length of trajectories that can be simulated. The cross-correlation terms in VVCF can provide substantial noise in finite sampling.
1：Experimental Design and Method Selection:
HD-VSFG spectroscopy was used to study the interfacial supramolecular structure, combining VSFG spectroscopy with heterodyne detection for absolute molecular orientations. AIMD simulations were performed to interpret the experimental results.
2：Sample Selection and Data Sources:
Langmuir monolayers of 2C12 mela at the air/water interface on subphases of 10 mM BA solution in H2O, 10 mM BA solution in D2O, and pure water were studied.
3：List of Experimental Equipment and Materials:
HD-VSFG spectroscopy setup, AIMD simulation software, and materials for preparing Langmuir monolayers.
4：Experimental Procedures and Operational Workflow:
HD-VSFG spectra were measured in the SSP polarization combination. AIMD simulations were run for the supramolecular structure at an air/water interface.
5：Data Analysis Methods:
The ssVVAF was used to simulate VSFG spectra from short AIMD trajectories. The signs and positions of the HD-VSFG bands were analyzed to determine molecular orientations and hydrogen bonding.
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