Knowledge of interfacial mechanics and mechanisms of liquid exfoliation and stabilization of graphene in green solvents is vitally important in advancingpreparation and characterization of graphene-based materials. In this work, molecular dynamics simulations are performed to investigate exfoliation and stabilization of graphene from graphite with the assistance of urea and glycerol hybrid solvents. It is shown that the parallel exfoliation of graphene requires far less external forces as compared with the perpendicular exfoliation. Among different mediums, the 1:2 molar ratio of urea to glycerol solution presents the smallest or even negligible resistive force in both directions due to the less compressed steric hindrance to graphene exfoliation and the optimal hydrogen bonds formed between the binary solvents. During the dispersion process, the urea molecules first wedge into the graphene interlayer and then facilitate the glycerol to diffuse around or inside of the interstice due to hydrogen bonding. The confined solvents form stable layered structure to solvate and stabilize the exfoliated graphene. This work is believed to provide atomic scale understanding of interfacial mechanics and mechanisms of liquid-phase exfoliation and dispersion of graphene and other 2D materials in low-cost and environmental-friendly hybrid solvents.
Understanding of interfacial structure and stabilization mechanism of graphene sheets in green solvents during liquid-phase exfoliation is of great importance in advancing preparation, characterization and synthesis of graphene-based materials. However, it is difficult to monitor structural evolution of graphene in solvents using current available experimental techniques, and the resulting graphene stabilization mechanism has not been fully understood. In this work, molecular dynamics simulations are performed to investigate the structural evolution and stability behavior of the graphene sheets with different states in the glycerol/urea green solvents with varying concentrations. The results show that only the pristine graphene sheet at an initial interlayer spacing of 0.6 nm in the glycerol solvent restacks back and stays close to each other at a separation close to the intrinsic thickness of graphene. This is due to the fact that the glycerol molecules fail to diffuse into the graphene interlayer, and they could not afford a sufficient repulsive barrier to hinder the graphene aggregation. While in other pristine cases, a single-or double-layer solvent structure is formed and the interlayer separation is maintained at 0.65 nm or 1.12~1.18 nm, offering an efficient dispersion medium to stabilize the graphene sheets. Although the pristine multilayer graphene sheets present similar stability in different glycerol/urea solvents, the U-type graphene experiences distinct levels of stabilization in solvents in the order of pure glycerol>glycerol/urea(2/1)>glycerol/urea(3/1)>glycerol/urea(1/1), signifying that the shifted and exfoliated state of the graphene sheets plays an important role in the stabilization during liquid-phase exfoliation. Moreover, in the glycerol/urea binary solvents, the small urea molecules firstly diffuse into the graphene interlayer due to their strong π-π interaction with graphene, acting as a "dispersion initiator". And then the glycerol molecules could have the chance to diffuse around or insert into the graphene interlayer to assist in stabilizing the graphene due to the hydrogen bonding between urea and glycerol. In this way, the glycerol helps to further increase the interlayer separation leading to a more stable dispersion, acting as a "dispersion co-stabilizer". The formation of the confined urea and glycerol solvents thus provides a stable molecular layer structure between the graphene interlayer, enabling to stabilize the exfoliated graphene sheets effectively. As such, the findings in this work are believed to provide the atomic/molecular scale understanding of the stability behavior of the graphene sheets in glycerol/urea binary solvents during liquid-phase exfoliation.
Multi-turn conversational Question Answering (ConvQA) is a practical task that requires the understanding of conversation history, such as previous QA pairs, the passage context, and current question. It can be applied to a variety of scenarios with human-machine dialogue. The major challenge of this task is to require the model to consider the relevant conversation history while understanding the passage. Existing methods usually simply prepend the history to the current question, or use the complicated mechanism to model the history. This article proposes an impression feature, which use the word-level inter attention mechanism to learn multi-oriented information from conversation history to the input sequence, including attention from history tokens to each token of the input sequence, and history turn inter attention from different history turns to each token of the input sequence, and self-attention within input sequence, where the input sequence contains a current question and a passage. Then a feature selection method is designed to enhance the useful history turns of conversation and weaken the unnecessary information. Finally, we demonstrate the effectiveness of the proposed method on the QuAC dataset, analyze the impact of different feature selection methods, and verify the validity and reliability of the proposed features through visualization and human evaluation.
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