WP8 Molecular Dynamics of Time-Dependent Phenomena WP8 Molecular - - PowerPoint PPT Presentation

WP8 – Molecular Dynamics of Time-Dependent Phenomena

(Kirchner, Vöhringer)

WP8 – Molecular Dynamics of Time-Dependent Phenomena

(Kirchner, Vöhringer)

Kinetics of chemical reactions during Bachelor- and Master curricula („Kinetics and Electrochemistry“) Phenomenological treatment of dynamical phenomena Reaction rate = time derivative of concentration (dc/dt), rate coefficients („Statistical Thermodynamics and Kinetics“) Quantum statistical treatment of dynamical phenomena ab initio rate coefficients from theory, e.g. transition state theory Molecular Dynamics = research on (and teaching of) the motions of molecules Time dependence of dynamical phenomena originates from molecular motions In WP8 both, theory and experiment are covered

Ab initio molecular dynamic simulation of a CO2 molecule in the ionic liquid EmimGly.

(1-ethyl-3-methylimidazolium glycinate)

Virtual Molecular Dynamics Lab

(Mulliken-Center – Kirchner Group)

Virtual Molecular Dynamics Lab

(Mulliken-Center – Kirchner Group)

Lecture content: Theory: Basics of the methodology Numerical: Algorithms and implementation Analysis: Data evaluation, calculation of observables New developments Lab internship content: Tools: computer/software Basics: molecular dynamics Comparison with experiments: Calculation of spectra

Real Molecular Dynamics Lab Real Molecular Dynamics Lab

Motivation: How can we make motions of molecules visible? vibrations – rotations – translations Breaking and making of chemical bonds  Ultrafast laser camera Time-resolved spectroscopy with ultrashort light pulses

Lecture contents:

• Operating principles of lasers
• Generation of ultrashort light pulses
• Handling ultrashort light pulses in the real lab
• Interaction of molecules with such light pulses
• How do we develop the spectroscopic „movies“ of chemical reactions?

Lab internship Lab internship

Interferometric autocorrelation Characterization of ultrashort laser pulses fs-Laser Delay- line Electronics

Contents:

• Operation of fs-lasers
• Nonlinear-optical frequency conversion
• Determination of pulse durations
• Measurement of group velocity and GV-dispersion

Mandatory: Safety instructions „Working with lasers“!

Organisation Organisation

Virtual molecular dynamics lab Real molecular dynamics lab Classroom teaching: Tuesdays, 15 – 17 and Thursdays, 14 – 16 Lab internships: Kirchner: zoom and home office Vöhringer: 30.11.-11.12.2020, ~ 12 participants, in the lab (groups of 2) and via zoom (consultation) Register by email, no later than 01.09.2020 sek-kirchner@thch.uni-bonn.de