Sökning: "Chao Zhang"

Hittade 2 avhandlingar innehållade orden Chao Zhang.

1. 1. Using Molecular Dynamics Simulations to Explore Critical Property Relationships in Polymer Electrolytes : Polarity, Coordination, Ionic transport, Ion-pairing, and Ion-ion Correlations

   Författare :Harish Gudla; Daniel Brandell; Chao Zhang; Andreas Heuer; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solid polymer electrolytes; molecular dynamics simulations; solvent polarity; ion-pairing; ion coordination; ion transport mechanisms; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Sammanfattning : While ion transport in solid polymer electrolytes (SPEs) has been explored for decades, there still remains controversies about its fundamental properties, often correlated with gaps between experimental and computational studies. Using molecular dynamics simulations to understand the complex transport mechanisms and also to fill these gaps is the main goal of this thesis. LÄS MER

3. 2. Simulating ion transport in electrolyte materials with physics-based and machine-learning models

   Författare :Yunqi Shao; Chao Zhang; Peter Broqvist; Carl Nettelblad; Barbara Kirchner; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; electrolytes; ionic conductivity; ion transport; molecular dynamics; machine learning potential; proton transfer; Chemistry with specialization in Inorganic Chemistry; Kemi med inriktning mot oorganisk kemi;

   Sammanfattning : Electrolytes are indispensable components of electrochemical devices such as batteries, fuel cells, and supercapacitors, and the mass transport in electrolytes is one of the most important design focuses of such devices. A microscopic picture of ion transport is essential to link the chemical properties of electrolyte materials to their electrochemical applications. LÄS MER