Title:
Heat transfer and heat storage on the micro/nano-scale.

Speaker: Silvia Gaastra-Nedea (TU/e)
Time: Dec. 13, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

The prediction and control of heat transfer and heat storage on micro/nano-scale became one of the major issues within many application fields. For instance, in miniaturizing electronic components, the trend is that the power consumption increases fast and local hot spots appear during operation of these devices. Micro-channel cooling has proven to be a compact and efficient way of transferring heat from a power source to a gas or a liquid. The continuum model for the flow starts to fail when the dimension of these channels is too small or when the gas becomes too dilute. Evaporation and catalytic surface activity have a crucial impact on heat control in micro/nano-channels and new models able to incorporate phase transition and surface phenomena are required. In order to predict accurately the heat transfer in micro and nanostructures, the cooling mechanism needs to be investigated on a molecular level. A breakthrough is possible by using a combination of Molecular Dynamics (MD) and Monte Carlo (MC) methods.

Another important application in the energy field is heat storage in the built environment. Composite and doped materials based on salt hydrates are very good candidate materials to be used in seasonal heat storage. The crystalline structure and composition but also the surface defects and dislocations show a huge impact on the hydration/dehydration behaviour in these materials. A detailed study on molecular level of the involved processes is proposed in order to gain insight into the dynamics and the limiting factors. A breakthrough will be possible by using a combination of Quantum Mechanical, Molecular Dynamics and Grand Canonical Monte Carlo methods.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. .

 

Title:
Heat transport in solids from first principles.

Speaker: Peter Bobbert (CCER)
Time: Nov. 15, 2018, 10:00–11:00
Location: TU/e, Cascade, room 2.10

Fundamental understanding of heat transport in solids is crucial for optimization of energy-related applications like thermo-electricity and heat storage. Heat transport in metals and semiconductors is dominated by electrons and phonons, respectively. The thermal conductance in metals is very closely linked to the electrical conductance, so that optimization of heat transport amounts to optimization of electrical transport. The understanding of heat transport in semiconductors is far less developed and first-principles methods to calculate the phonon-mediated thermal conductance of semiconductors have only rather recently been developed. I will discuss how the thermal conductance of bulk semiconductors as well as semiconductor nanowires can be calculated by the classical Kubo-Green method as well as by solving the quantum-mechanical phonon Boltzmann equation. For the case of heat flow through nanowires connecting two thermal reservoirs I will also discuss the application of the Landauer approach. We will encounter fascinating phenomena like hydrodynamic heat flow, ballistic phonons, and phonon localization.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

Title:
The Amsterdam Modeling Suite 2018 – overview of new atomistic modeling capabilities.

Speaker: Stan van Gisbergen, CEO at SCM, Software for Chemistry & Materials
Time: Oct. 25, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

The Amsterdam Modeling Suite 2018 (AMS2018) is the new release of what was known as the ADF modeling suite. It consists of molecular (ADF) and periodic (BAND) DFT programs, the fast but more approximate quantum-mechanical DFTB and MOPAC codes, the reactive Molecular Dynamics code ReaxFF and the COSMO-RS code to predict thermodynamical properties of mixed liquids, as well as Graphical User Interfaces and python scripting environments for all of these. The new release features a quite new design with a central AMS driver that can connect to our own compute engines as well as external ones. We’ll show the power of this flexible set up for studying Potential Energy Surfaces, studying vibrations and elasticity, and advanced Molecular Dynamics simulations. We will mention also results from ongoing EU and Dutch collaborations with academia and mention briefly recently awarded EU projects coordinated by SCM on Chemical Reaction Networks, Multiscale Chemical Reactor Design, methods for long time-scale dynamics, and Machine Learning applied to Force Fields.

Dr. Stan van Gisbergen is the CEO of SCM. Under supervision of Prof. Baerends and the late Prof. Snijders, Stan implemented TDDFT in ADF, winning the 1998 DSM award for best Ph.D. Chemistry and Chemical Technology thesis in The Netherlands. Stan worked for two more years as a post-doc speeding up ADF before joining SCM, where he has been the CEO since 2001. Stan oversees the development and marketing of the ADF Modeling Suite by initiating, stimulating, and facilitating academic and business collaborations.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

 

 

The Dutch national research funding agency NWO, the Center for Computational Energy Research (CCER) and Shell are joining forces to initiate an annual Applied Computational Science (ACOS) symposium. The inaugural ACOS event will be held on 10th of October 2018 at the Dutch Institute for Fundamental Energy Research (DIFFER), located at the campus of the Eindhoven University of Technology (TU/e).