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APS -APS March Meeting 2017 - Event - Development of Coarse Grained Models for Long Chain Alkanes

机译：APS -APS三月会议2017-活动-长链烷烃粗粒模型的开发

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Modeling aggregation in aqueous solution is a challenge for molecular simulations as it involves long time scales, a range of length scales, and the correct balance of hydrophobic and hydrophilic interactions. We have developed a coarse-grained model fast enough for the rapid testing of molecular structures for their aggregation properties. This model, using the Stillinger-Weber potential, achieves efficiency through a reduction in the number of interaction sites and the use of short-ranged interactions. The model can be two to three orders of magnitude more efficient than conventional all atom simulations, yet through a careful parameterization process and the use of many-body interactions can be remarkably accurate. We have developed models for long chain alkanes in water that reproduce the thermodynamics and structure of water-alkane and liquid alkane systems.
机译：在水溶液中对聚集进行建模是分子模拟所面临的挑战，因为它涉及长时间尺度，一系列长度尺度以及疏水和亲水相互作用的正确平衡。我们已经开发了足够快的粗粒度模型，可以快速测试分子结构的聚集特性。该模型利用Stillinger-Weber的潜力，通过减少交互站点的数量和使用短距离交互来提高效率。与常规的所有原子模拟相比，该模型的效率可以高出两到三个数量级，但是通过仔细的参数化过程以及使用多体相互作用可以非常精确。我们已经开发出水中长链烷烃的模型，该模型可再现水烷烃和液体烷烃体系的热力学和结构。

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