Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling
Bringing Quantum Mechanics to Coarse-Grained Soft Materials Modeling
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DOI：
10.1021/acs.chemmater.2c03712
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发表时间：
2023-02-09
影响因子：
8.6
通讯作者：
Jackson，Nicholas E.
中科院分区：
文献类型：
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作者：
Wang，Chun-;Jackson，Nicholas E.
基本知识空白是我们理解软材料的新特性如何与量子力学(QM)世界联系在一起的特有现象。目前的质量管理建模范式的局限性阻碍了对软材料类别的理解和设计，而质量管理现象学对软材料的理解和设计至关重要。从根本上说，这些限制源于一个看似无害的前提，即要求所有原子位置都要求解分子Schrödinger方程，这需要超级计算资源来将甚至简单的QM唯象结合到软材料的小(∼nm)系统中。在这里，我们回顾了通过开发以粗粒度分辨率运行的电子预测模型来克服这些挑战的新努力。我们激发了这种新的计算范式的起源，称为电子粗粒化(ECG)，讨论了它与现有分子建模框架的关系，并描述了ECG和相关软材料模型的最新成功。重要的是，我们强调了心电模型可能具有变革性的软材料的类别。
Fundamental knowledge gaps are endemic in our understanding of how emergent properties of soft materials are linked to the quantum mechanical (QM) world. The limitations of current QM modeling paradigms inhibit the understanding and design of classes of soft materials for which QM phenomenology is critical. At its root, these limitations derive from the seemingly innocuous premise of requiring all atomic positions to solve the molecular Schrödinger equation, which necessitates supercomputing resources to incorporate even simple QM phenomenology into small (∼nm) systems of soft materials. Here, we review emerging efforts to overcome these challenges through the development of electronic prediction models that operate at the coarse-grained resolution. We motivate the origins of this new computational paradigm, denoted electronic coarse-graining (ECG), discuss its relationship to existing molecular modeling frameworks, and describe recent successes of ECG and related models for soft materials. Importantly, we highlight the classes of soft materials where ECG models can be potentially transformative.