Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

Material Science

• Catalysis 100%
• Surface Energy 100%
• Molecular Simulation 100%
• Liquid Interface 50%
• Heterogeneous Catalysis 50%
• Statistical Sampling 50%
• Nanoparticle 50%

Chemistry

• Anharmonicity 100%
• Porosity 33%
• Metal Atom 33%
• Heterogeneous Catalysis 33%
• Surface Free Energy 33%
• Potential Energy Surface 33%
• Statistical Sampling 33%
• Free Energy 33%
• Nanoparticle 33%
• Liquid-Solid Interface 33%
• Harmonic Oscillator 33%

Chemical Engineering

• Free Energy 100%
• Nanoparticle 50%