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

Sep 23, 2022 •369 likes •428 views

WP8 Molecular Dynamics of Time-Dependent Phenomena WP8 Molecular Dynamics of Time-Dependent Phenomena (Kirchner, Vhringer) (Kirchner, Vhringer) Kinetics of chemical reactions during Bachelor- and Master curricula (Kinetics and

WP8 – Molecular Dynamics of Time-Dependent Phenomena WP8 – Molecular Dynamics of Time-Dependent Phenomena (Kirchner, Vöhringer) (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 Ab initio molecular dynamic simulation of a CO 2 molecule in the ionic liquid EmimGly. (1-ethyl-3-methylimidazolium glycinate) 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
Virtual Molecular Dynamics Lab Virtual Molecular Dynamics Lab (Mulliken-Center – Kirchner Group) (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 Contents: • Operation of fs-lasers • Nonlinear-optical frequency conversion • Determination of pulse durations Electronics • Measurement of group velocity and GV-dispersion Mandatory: Safety instructions „Working with lasers“!
Organisation Organisation 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) Virtual molecular dynamics lab Real molecular dynamics lab Register by email, no later than 01.09.2020 sek-kirchner@thch.uni-bonn.de

Recommend

RESEARCH INTERESTS DYNAMICS OF FLUID-STRUCTURE INTERACTION (AEROELASTICITY) UNSTEADY (TIME

1 1 Earl Dowell Mechanical Engineering and Materials Science Duke University RESEARCH INTERESTS DYNAMICS OF FLUID-STRUCTURE INTERACTION (AEROELASTICITY) UNSTEADY (TIME DEPENDENT) AERODYNAMICS STRUCTURAL DYNAMICS PHYSICAL PHENOMENA OF

515 views • 3 slides

Far from equilibrium and time-dependent phenomena for electron transport in quantum dots Renaud

QIMP11, May 29 th June 10 th , 2011, Dresden PRSENTATION Far from equilibrium and time-dependent phenomena for electron transport in quantum dots Renaud Leturcq IEMN CNRS, Department ISEN, Villeneuve d'Ascq, France Outline

1.13k views • 65 slides

Far from equilibrium and time-dependent phenomena for electron transport in quantum dots Renaud

563 views • 35 slides

4. Molecular dynamics Understanding Molecular Simulation Molecular Simulations Molecular

4. Molecular dynamics Understanding Molecular Simulation Molecular Simulations Molecular dynamics : solve equations of motion r 1 r 2 r n Monte Carlo : importance sampling r 1 r 2 r n Understanding Molecular Simulation Molecular

618 views • 38 slides

Replica-exchange in molecular dynamics Part of 2014 SeSE course in Advanced molecular dynamics

Replica-exchange in molecular dynamics Part of 2014 SeSE course in Advanced molecular dynamics Mark Abraham Frustration in MD Frustration in MD different motions have different time scales bond vibration, angle-vibration, side-chain

651 views • 22 slides

European School on Magnetism 2011 Time-dependent phenomena in magnetism Bine a i venit ! 100

European School on Magnetism 2011 Time-dependent phenomena in magnetism Bine a i venit ! 100 participants 20 countries 32 nationalities Many thanks to the Valahia University of Trgovite for hospitality Jan Vogel, Institut Nel,

512 views • 10 slides

Real-time dynamics in Quantum Impurity Systems: A Time-dependent Numerical Renormalization Group

Real-time dynamics in Quantum Impurity Systems: A Time-dependent Numerical Renormalization Group Approach Frithjof B Anders Institut fr theoretische Physik, Universitt Bremen Concepts in Electron Correlation, Hvar, 30. September 2005

625 views • 27 slides

Dynamics of a quantum particle in the Dynamics of a quantum particle in the presence of a

Dynamics of a quantum particle in the Dynamics of a quantum particle in the presence of a time-dependent presence of a time-dependent absorbing barrier absorbing barrier Arseni Goussev Luchon, France 19 March 2015 Outline Introduction

758 views • 24 slides

Time-Dependent Density Functional Theory and Real-Time Dynamics of Fermi Superfluids Aurel

Time-Dependent Density Functional Theory and Real-Time Dynamics of Fermi Superfluids Aurel Bulgac University of Washington Collaborators : Michael M. Forbes (Seattle) Yuan-Lung (Alan) Luo (Seattle) Piotr Magierski

839 views • 56 slides

NAMD - Scalable Molecular Dynamics Gengbin Zheng 9/1/01 1 Molecular dynamics and NAMD MD

NAMD - Scalable Molecular Dynamics Gengbin Zheng 9/1/01 1 Molecular dynamics and NAMD MD to understand the structure and function of biomolecules proteins, DNA, membranes NAMD is a production quality MD program Active use

509 views • 17 slides

Far-from-Equilibrium and Time-Dependent Phenomena: Theory Avraham Schiller Racah Institute of

Far-from-Equilibrium and Time-Dependent Phenomena: Theory Avraham Schiller Racah Institute of Physics, The Hebrew University Avraham Schiller / QIMP11 Correlated systems out of equilibrium Avraham Schiller / QIMP11 Femtosecond Femtosecond

1.77k views • 161 slides

Molecular Dynamics Simulation A Short Introduction Michel Cuendet 1 Molecular Dynamics

Molecular Dynamics Simulation A Short Introduction Michel Cuendet 1 Molecular Dynamics Simulation - Michel Cuendet - EMBL 2008 Plan Introduction The classical force field Setting up a simulation Connection to statistical

1.28k views • 67 slides

Molecular Dynamics of DNA origami nanostructures Christopher Ma ff eo PI: Aleksei Aksimentiev

Molecular Dynamics of DNA origami nanostructures Christopher Ma ff eo PI: Aleksei Aksimentiev Department of Physics University of Illinois at Urbana-Champaign Blue Waters Symposium June 5, 2018 All-atom Molecular Dynamics (MD) Atoms modeled as

262 views • 23 slides

Reconfigurable Molecular Dynamics Simulator Navid Azizi, Ian Kuon, Aaron Egier, Ahmad Darabiha

FCCM 2004 Reconfigurable Molecular Dynamics Simulator Navid Azizi, Ian Kuon, Aaron Egier, Ahmad Darabiha and Paul Chow University of Toronto FCCM 2004 Why is Molecular Dynamics interesting? Simulates interaction of atoms over time Many

823 views • 26 slides

If It's Not Deterministic, It's Crap: Deterministic Machine Learning and Molecular Dynamics

If It's Not Deterministic, It's Crap: Deterministic Machine Learning and Molecular Dynamics Spoilers GPUs/FPGAs/CPUs/ASICs ad nauseum AMBER Molecular Dynamics Determinism Matters Multi-GPU Servers Neural Networks

1.04k views • 68 slides

Workshop on spectroscopy and dynamics of photoinduced electronic excitations Trieste, 10.05.2017

Charge transport in organic molecular materials from fragment orbital-based non-adiabatic molecular dynamics simulation Jochen Blumberger University College London Department of Physics and Astronomy Workshop on spectroscopy and dynamics of

760 views • 54 slides

nudged elastic band method Molecular dynamics Car-Parrinello MD Meta-dynamics QM/MM

Molecular dynamics, stress, and nudged elastic band method Molecular dynamics Car-Parrinello MD Meta-dynamics QM/MM Nudged Elastic Band (NEB) Stress tensor Variable cell optimization Outlook Taisuke Ozaki (ISSP,

485 views • 31 slides

Computer modeling and simulation of natural phenomena Bastien Chopard Computer Science

Computer modeling and simulation of natural phenomena Bastien Chopard Computer Science Department, University of Geneva, Switzerland Lugano, Oct 18, 2016 Examples of models and methods I N-body systems, molecular dynamics I Mathematical

1.33k views • 112 slides

N onequilibrium Dynamics wi ti tie T ime-Dependent DMR G Salvatore R. Manmana Institute for

N onequilibrium Dynamics wi ti tie T ime-Dependent DMR G Salvatore R. Manmana Institute for Theoretical Physics University of Gttingen A.C. Tiegel, S.R. Manmana, T. Pruschke, and A. Honecker, arXiv:1312.6044: frequency-space dynamics at

442 views • 41 slides

First-principles molecular dynamics P. Giannozzi Dept of Chemistry, Physics, Environment,

First-principles molecular dynamics P. Giannozzi Dept of Chemistry, Physics, Environment, University of Udine, Italy XIX School of Pure and Applied Biophysics, Venice, 26 January 2015 Outline 1. First-principles molecular dynamics: when and

1.01k views • 62 slides

WHY? 1 26/01/18 1. Can be used to simulate molecular motion in a viscous medium, without

26/01/18 ADVANCED TECHNIQUES (MC/MD) A (seemingly) random selection. Daan Frenkel Beyond Newtonian MD 1. Langevin dynamics 2. Brownian dynamics 3. Stokesian dynamics 4. Dissipative particle dynamics 5. Etc. etc. WHY? 1 26/01/18 1. Can be used

994 views • 48 slides

High-throughput molecular dynamics simulation and Markov modeling Frank No (FU Berlin)

High-throughput molecular dynamics simulation and Markov modeling Frank No (FU Berlin) frank.noe@fu-berlin.de Molecular dynamics Molecular dynamics are stochastic Single trajectories are usually not representative

398 views • 29 slides

Reaction dynamics of small bio- -molecular ions with molecular ions with Reaction dynamics of

Reaction dynamics of small bio- -molecular ions with molecular ions with Reaction dynamics of small bio electronically excited singlet molecular oxygen electronically excited singlet molecular oxygen using guided- -ion beam scattering and

638 views • 36 slides

WHY? 1 17/01/17 1. Can be used to simulate molecular motion in a viscous medium, without

17/01/17 ADVANCED TECHNIQUES (MC/MD) A (seemingly) random selection. Daan Frenkel U. Cambridge 13/01/2017 But first: beyond Newtonian MD 1. Langevin dynamics 2. Brownian dynamics 3. Stokesian dynamics 4. Dissipative particle dynamics 5. Etc.

696 views • 47 slides