Future Blog Post
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Blog posts
2199
2021
Welcome to Jekyll!
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You’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated.
2020
Ionic liquids
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Ionic liquids application
2019
python performance test
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python
Useful commmands in git
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Using git for version control
Atomistic Green’s function methods
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Working flow
2018
photos dog
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Calculating the 2nd force constant from LAMMPS
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2nd Force Constant From Lammps
photo people
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photos dog
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2017
Externed Green’s Function Methods
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Original Atomistic Green’s Function Methods
Some old references on single crystal C60
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David et al.,1993, High resolution neutron powder diffraction: a case study of the structure of C60
- The bonding anisotropy in C60 plays a crucial role in the reorientational molecular motion and consequently the rich structural variation of crystalline C60 as a function of temperature.
- Reorientational correlation times are around 9 ps at 280 K.
Experimental techniques for nanoscale thermal measurement
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Some review article on this topic
- Nanoscale heat transfer – from computation to experiment, 2013
- Advances in Studying Phonon MFP Dependent Contributions to Thermal Conductivity, 2015
- Advances in the measurement and computation of thermal phonon transport properties,2015
- Phonon thermal conduction in novel 2D materials, 2017
- Phononic thermal properties of two-dimensional materials, 2017
- Raman-based technique for measuring thermal conductivity of graphene and related materials
Experimental techniques
- Confocal micro-Raman method
- single-layer and few-layer graphene
Phonon transport from small heat source
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couple of references
Vibration modes in amorphous materials
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vibrations in amorphous materials
While in crystals heat is carried by propagating lattice waves, or phonons, in amorphous solids heat carriers are classified as propagons, diffusions, and locons depending on the degree of delocalization of the atomic vibration and its mean free path 12.
Integration Algorithm in Molecular Dynamics Simulaitons
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Integration Algorithm
- reference
- The computational effort required is a major consideration in choosing which algorithm to use.
- An algorithm that is normally more expensive (for example, requires more than one force evaluation per iteration) may permit a significantly longer time step to be used and so, in fact, may be more cost-effective.
- One of the most important considerations is the energy conservation.
- a variation of one part in 10^4 is generally considered acceptable.
modal analysis on interface thermal conductance
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recently read some papers on thermal interface conductance and found they are interesting
This first one is:
Lammps modification
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This year I have done a project to investigate the thermal properties of an rigid body system. In this project, we need to predict the thermal conductivity of this system through the Green-Kubo formula. From the paper by Evans at 1976, the exchange of heat flux due to the rotation of molecules need be to considered in the heat flux formula. However, we cannot access to the pairwise torque between molecules in LAMMPS right now. Therefore, I need to make some modification in Lammps to access the rotational degee-of-freedom information and get the correct heat flux information.
Compute the heat flux in LAMMPS
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compute heat flux in lammps
The man who trusted atoms
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- Quantum particle do not have uniquely specific locations or velocities, and collectionos of them must, strictly speaking, be treated as a holistic (“entangled”) whole, rather than as a collection of individuals each of which has a state on its own. (foreword)
- The distinction between a continuous field and a collection of individual particles is by no means as clear as it was in the classical picture.
switch off the intramolecular nonbonded interaction
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When I running some simulations on ionic liqudis, I realize that may need to turn off the intramolecular nonbonding interactions. Here are some commands in LAMMPS that can do the jobs:
- night_modify exclude molecule/intra all
- special_bonds lj/coul 0 0 0
tutorial on IEEE nano 2017 conference
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The IEEE nano conference is held at pittsburgh, so we attend the one day tutorial on nanoscale heat transfer.
Second thought on the Green-Kubo fomular
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- The key thing is the microscopic expreesion for the heat flux
- point masses system via pairwise-additive forces, Irving and Kirkwood
- The heat curret is defined as the time derivative of the sum of the moments of the site energies.
Mechine learning: 01
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- The problem of searching for patterns in data is fundamental one and has a long and successful history.
- The field of pattern recognition is concerned with the automatic discovery of regularities in data through the use of computer algorithms and with the use of these regularities to take action such as classifying the data into different categories.
- In mechine learning, a training set is used to tune the parameters of an adaptive model.
- In most applications, the original training sets are preprocessed to transform them into some new space of variables where, it is hoped, the pattern recognition problem will be easier to solve
- this pre-processing stage is sometimes also called feature extraction.
Ionic liquids: some links and resources
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Structure
phonon surface scattering
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history
Scientific Writing
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phonon focusing
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Phonon scattering at interfaces
2015
Blog Post number 4
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This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
2014
Example Post Formatting
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Featured Image
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Lorem ipsum thor smash liege-bastogne-liege landbouwkrediet ombregt krabbe, rouleur derby is for lovers bonk giro gilbert bidon. Driedaagse de panne-koksijde monte paschi eroica, nevele gimondi berendries off the back cassette tenbosse.
Post With A Code Snippet
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Figure With A Caption
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example of image with a caption
Image in Post
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Lorem ipsum thor smash liege-bastogne-liege landbouwkrediet ombregt krabbe, rouleur derby is for lovers bonk giro gilbert bidon. Driedaagse de panne-koksijde monte paschi eroica, nevele gimondi berendries off the back cassette tenbosse.
Test Post
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Using git for version control
Blog Post number 3
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This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
2013
Blog Post number 2
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This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.
2012
Blog Post number 1
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This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.