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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide
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Computer Simulations on Aggregation of Acetic Acid in the Gas Phase, Liquid Phase, and Supercritical Carbon Dioxide

机译：气相，液相和超临界二氧化碳中乙酸聚集的计算机模拟

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Computer simulations including semiempirical molecular orbital and Monte Carlo methods were employed to investigate the aggregation of acetic acid in the gas phase, liquid phase, and supercritical carbon dioxide. The binary vapor-liquid coexistence curves of the CO2/acetic acid mixtures were calculated at 313.2, 333.2, and 353.2 K and are in excellent agreement with experimental measurements. Two sets of rigorous hydrogenbonding criteria were established for the hydrogen bonding at the hydroxyl oxygen and carbonyl oxygen, respectively. With the criteria, detailed statistics of hydrogen bonding states and distribution of aggregate sizes and structures were fully investigated and compared in the three phases, which will shed light on the development of more rigorous and accurate real associated solution models in the future.
机译：计算机模拟包括半经验分子轨道和蒙特卡洛方法被用来研究乙酸在气相，液相和超临界二氧化碳中的聚集。 CO2 /乙酸混合物的二元气液共存曲线经计算为313.2、333.2和353.2 K，与实验测量值非常吻合。建立了分别针对羟基氧和羰基氧的氢键的两组严格的氢键标准。根据该标准，在三个阶段中对氢键状态以及聚集体尺寸和结构分布的详细统计数据进行了全面研究和比较，这将为将来开发更严格和准确的实际关联解决方案模型提供启示。

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