Glassy dynamics and nucleation in liquids and colloids

为什么水这么容易结冰，而二氧化硅，在几个方面与水类似，却不结冰，反而形成了玻璃？如何利用外加电场来提高胶体自组装形成单晶的能力？我们如何使用计算机模拟来优化从鳕鱼中提取的多肽的抗菌性能？ 随着我们推进了解简单和四面体液体的一些一般现象的长期研究目标，我们提出了一些问题：晶体成核、玻璃动力学和两者之间的相互作用，以及水和硅等液体中可能存在的液液临界点，它可以解释它们的异常性质和多个玻璃相的存在。这些目标也延伸到理解胶体动力学和自组装。作为第二个目标，我们希望将为液体开发的理论和计算技术应用于具有生物和医学意义的大分子系统。 拟议中的研究结果可能有助于其他人理解玻璃状液体行为的可能结构基础是什么，这是一个迄今尚未解决的问题。它们可能有助于胶体的设计，这些胶体要么形成稳定的、无晶体的玻璃，要么结晶成单一晶体结构，比如立方钻石结构，它在光子学应用中具有很大的前景。减少模拟蛋白质所需的计算负担将有助于加快计算机辅助药物设计的进程。

Why does water freeze so easily, while silica, an analogue to water in several ways, resists freezing and instead forms a glass? How can one use external electric fields to increase the ability of self-assembling colloids to form a single crystal? How can we use computer simulation to optimize the antimicrobial properties of peptides derived from cod? These are some of the questions we pose as we advance our long-term research goal of understanding some general phenomena of simple and tetrahedral liquids: crystal nucleation, glassy dynamics and the interplay between the two, as well as a possible liquid-liquid critical point in liquids like water and silica that can explain their anomalous properties and the existence of multiple glassy phases. These goals also extend to understanding colloidal dynamics and self-assembly. As a secondary aim, we wish to apply the theoretical and computational techniques developed for liquids to macromolecular systems of biological and medical interest. The results of the proposed research may help others understand what the possible structural underpinnings are for glassy liquid behaviour, a hitherto unresolved problem. They may help in the design colloids that either form stable, crystal-free glasses, or crystallize to a single crystal structure, like the cubic diamond structure that holds much promise for photonics applications. Reducing the computational burden required for simulating proteins will help speed up the process of computer-aided drug design.