Date:
Location:
Title: Overcoming barriers without bias: Studying nucleation of crystals in molecular simulations
Lecture Time: 4:30 – 6:30 pm, Wednesday, February 7th, 2024
Lecture Location: MIT 4-237 (Building 4 Room 237)
Zoom option:
https://bostonu.zoom.us/j/98855089979?pwd=R21Fd1dwWUVKWjF5K2xOYlk5Z2d1UT09
Meeting ID: 988 5508 9979
Passcode: 021778
Abstract: The process through which metastable liquid transforms into crystalline solids has significance in almost every field from formation of rocks on the earth to the formation of bones in the human body. This process often occurs via nucleation – which entails the formation of the solid embryo of a critical size (referred to as critical nucleus) often associated with a high free energy barrier. Understand the process of nucleation and its role in affecting the liquid-to-solid transition is important to modulate crystallization – both in terms of rates and the desired polymorphs. Capturing the nucleation process is rather difficult in wet-lab experiments. In molecular simulations, while the molecular scales are aptly suited for nucleation, the associated free energy barrier makes sampling nucleation a challenge. Therefore, advanced sampling techniques are often used to study nucleation. In our work, we focus on developing and applying path sampling techniques that enable sampling of processes with large free energy barriers in simulations without applying an external energy bias. In my talk, I will provide a pedagogical introduction to the path sampling techniques and discuss the challenges in applying these methods to systems with complex energy landscapes. In the second half of the talk, I will discuss the application of path sampling techniques to study nucleation of gas hydrates and Lennard Jones particles. I will also briefly talk about our work on heterogeneous ice nucleation and methods developed to enable high throughput studies of heterogenous nucleation in simulations.
Visit @ Harvard: Thursday, February 8th, 2024
Sign-up Link for Meeting/Lunch/Dinner:
https://docs.google.com/spreadsheets/d/151MgTKsn5snka7av3Rytj8KlvkVoIHs8v9Gly_KRJd8/edit?usp=sharing