Molecular Models Applied to the Nucleation of Ice

应用于冰成核的分子模型

• 批准号: 9307318
• 负责人: Barbara Hale
• 金额: $ 15.39万
• 依托单位: Missouri University of Science and Technology
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-10-15 至 1997-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9307318&HistoricalAwards=false
• 关键词: Molecular; Models; Applied; Nucleation; Ice

9307318 Hale In this work, molecular models, effective atom-atom potentials, and Monte Carlo and molecular dynamics computer simulations are used to examine the state, structure, vibrational spectrum, and free energy of formation of small ice/water systems and to develop reliable macroscopic models for the prediction of ice formation rates at low temperatures characteristics of cirrus cloud ice and stratospheric ice. The projects in this proposal are directed at determining the physical characteristics of small ice particles at low temperatures and of small binary water-sulfuric acid clusters. The projects proposed are: (1) a study of "effective surface tensions" for small H2O clusters at low temperatures (-20oC to -80oC); (2) a study of the state (liquid versus solid) and the infrared vibrational spectrum of small H2O clusters at low temperatures; (3) a study of small water-sulfuric acid clusters, with the major emphasis devoted to developing a tractable model for H2O-H2SO4 interactions; and (4) a study of ice formation in four to eight monolayers of H2O on a model substrate. ***

小行星9307318黑尔 在这项工作中，分子模型、有效原子-原子势以及蒙特卡罗和分子动力学计算机模拟被用来研究小型冰/水系统的状态、结构、振动光谱和形成自由能，并开发可靠的宏观模型来预测卷云冰和平流层冰的低温特征下的成冰率。 本提案中的项目旨在确定低温下小冰粒和小二元水硫酸团簇的物理特性。 拟议的项目是：（1）低温下小团簇H2O的“有效表面张力”研究（-20 ° C至-80 ° C）;（2）状态研究（液体与固体）和低温下小H2O团簇的红外振动光谱;（3）水-硫酸小团簇的研究，重点是建立一个易于处理的H_2 O-H_2SO_4相互作用模型;和（4）在模型基底上的4 - 8个水单层中的冰形成的研究。 ***