Experimental and Theoretical Investigation of External Electric-Field-Induced Crystallization of TKX-50 from Solution by Finite-Temperature String with Order Parameters as Collective Variables for Ionic Crystals.

ABSTRACT: External electric fields are an effective tool to induce phase transformations. The crystallization of ionic crystals from solution is a common phase transformation. However, understanding of mechanisms is poor at the molecular level. In this work, we carried out an experimental and theoretical investigation of the external electric-field-induced crystallization of TKX-50 from saturated formic acid solution by finite-temperature string (FTS) with order parameters (OPs) as collective variables for ionic crystals. The minimum-free-energy path was sketched by the string method in collective variables. The results show that the K-means clustering algorithm based on Euclidean distance and density weights can be used for enhanced sampling of the OPs in external electric-field-induced crystalliza

SUBMITTER: Ren F 

PROVIDER: S-EPMC10934131 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature