对氧化物,氧化物和有机混合物材料的原子模拟进行精确的力场,直至微米尺度
Krishan Kanhaiya1, Michael Nathanson1, Pieter J In 't Veld2
1Department of Chemical and Biological Engineering, University of Colorado at Boulder, Boulder, Colorado 80309, United States.
Journal of chemical theory and computation
|November 14, 2023
概括
一个新的INTERFACE力场 (IFF) 和氧化物和氧化物的表面模型加速了材料设计. 与以前的方法相比,这些模型提供了更高的准确性和兼容性,可以从原子到微米进行模拟.
科学领域:
- 材料科学和化学 材料科学和化学
- 计算机建模和模拟
- 纳米技术和表面科学 纳米技术和表面科学
背景情况:
- 对金属,氧化物和氧化物的精确模拟对于设计催化剂,陶和生物材料等先进材料至关重要.
- 现有的原子模型和密度函数理论 (DFT) 计算对这些材料的可靠性,兼容性和计算效率都有局限性.
研究的目的:
- 为一系列金属氧化物和氧化物引入INTERFACE力场 (IFF) 和表面模型.
- 开发用于材料设计的可靠和计算高效的模拟框架,涵盖从治疗到眼镜的各种应用.
主要方法:
- 开发非结合力场参数,包括原子电荷和列纳德-斯电位,以及氧化离子的波键拉伸.
- 为关键氧化物 (例如,α-Al2O3,NiO,CaO) 和氧化物 (例如,β-Ca(OH) 创建表面模型2).
- 对格子参数,表面能量和散装模块的实验数据进行验证,并与DFT和其他原子模型进行比较.
主要成果:
- IFF模型表现出卓越的性能,在可靠性和效率方面高达两个数量级的表现优于DFT和以前的模型.
- 与实验值相比,在格子参数中达到0.2%的平均偏差,在表面能量中<10%,在散装模块中<6%.
- 成功预测混合氧化物结构,离子迁移能量障碍,以及水和有机分子的结合能量.
结论:
- IFF和表面模型为模拟广泛的材料提供了强大而通用的工具,包括散装,接口和混合系统.
- 模型与其他力场 (例如CHARMM,AMBER) 的兼容性允许进行多尺度模拟和研究复杂的化学环境.
- 通过CHARMM-GUI纳米材料建模器自动化建模,使这些模型更容易应用于新型材料和固体电解质接口.
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