MedeA 線上網路研討會

WEBINARS ON DEMAND

Atomistic Simulations as a Driver of Industrial Innovation

Atomistic-Scale Simulations of Real, Messy, Nasty, and Complex Reactive Materials – The ReaxFF Reactive Forcefield and Its Applications

Presented by Professor Adri van Duin from Pennsylvania State University and

Dr. Ray Shan from Materials Design

Attend this free webinar to:

• Learn about modern reactive forcefields like ReaxFF 
• Evaluate the current ReaxFF application range and learn about recent developments, including explicit electron transfer and metadynamics
• Learn the basics of setting up ReaxFF simulations  
• Understand the MedeA LAMMPS system including the import of any external ReaxFF parameter files in to MedeA

Related Publications:

Senftle, T., Hong, S., Islam, M., Kylasa, S.B., Zheng, Y., Shin, Y.K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H.M., Verstraelen, T., Grama, A.Y. and van Duin, A.C.T. (2016) The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.

Mueller, J.E., van Duin, A.C.T. and Goddard, W.A., III (2010) Development and Validation of ReaxFF Reactive Forcefield for Hydrocarbon Chemistry Catalyzed by Nickel. Journal of Physical Chemistry C 114, 4939-4949.

Chenoweth, K., van Duin, A.C.T. and Goddard, W.A. (2008) ReaxFF reactive forcefield for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A 112, 1040-1053.

van Duin, A.C.T., Dasgupta, S., Lorant, F. and Goddard, W.A. (2001) ReaxFF: A reactive forcefield for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.

Predicting Elastic Properties Using Ab Initio and Forcefield Based Simulations

Presented by Dr. David Rigby and Dr. Walter Wolf

Attend this free webinar to:

• Learn how to set up, execute, and analyze simulations of elastic and thermodynamic properties for a wide range of materials

• See how to employ such ab initio and forcefield based simulations in a high-throughput materials screening

• Gain insight into the underlying concepts, such as symmetry-general stress-strain relationships, polycrystalline and ensemble averaging, descriptors for hardness and ductility, Debye-Grüneisen approach to thermodynamics, thermal expansion and melting, and Hill-Walpole averaging

• Assess validity and accuracy from a wide range of application examples, including intermetallics, semiconductors, oxides, polymer blends, thermosets and reinforced composites

Advancing the Design of Materials Batteries Through Atomic-Scale Modeling

Presented by Dr. Rene Windiks

Attend this free webinar to learn how to:

• Explore structural databases for candidate materials with high-energy densities and novel properties
• Calculate and analyze properties, including open circuit voltages and charge carrier capacities
• Create new materials based on doping strategies using calculated phase diagrams and calculate relevant properties prior to experimentation diagrams and calculate their relevant properties
• Predict voltage ranges in which materials are electrochemically stable

Key considerations for the high-performance battery cells of the future are: safety, energy density, cost, kinetic and electrochemical stability, and rapid charge capability. Each of these characteristics is governed by a complex interplay between the constituent materials for electrodes, electrolytes, coatings, and a host of other factors.  Atomic-scale simulations allow researchers and engineers to explore existing materials rapidly and cost-effectively; and to inspect and propose new materials tuned to satisfy key requirements.

Using a rich industrial research portfolio, this webinar will illustrate practical applications of atomic-scale simulations to the investigation of battery materials. Applications will include the screening of materials to design high energy density cathodes, redox reactions in solid electrolytes, and in electrodes upon charging and discharging, the formation of related phases, and their impact on transport of charge carriers across interfaces.

Related Materials:

• Poster Progressing the Design of Materials for All Solid State Batteries through Atomic-Scale Modeling

An Introduction to the MedeA User Interface

Presented by Clive Freeman, Ph.D.

• Learn how to construct, simulate, and analyze a range of systems in MedeA® 
• See how MedeA® materials databases can be employed in screening materials properties 
• Interact with scientists who develop the MedeA® environment 

Harness the Power of LAMMPS Molecular Dynamics Code with MedeA

Presented by Dr. Ray Shan

In this webinar, you will:

• Learn how to master the MedeA®-LAMMPS Flowchart interface and run fast, efficient simulations with the LAMMPS molecular dynamics engine
• See what’s new in MedeA-LAMMPS in MedeA 2.22
• Learn how to simulate a wide range of properties, including diffusivity, viscosity, thermal conductivity, and surface tension

Related Materials:

• Apparent liquid density of asphaltenes in a light solvent using MedeA-LAMMPS
• Embedded Atom Method (EAM) Simulation in the MedeA® Environment
• Stress-Strain Behavior of a Cu Nanowire Simulated with MedeA®-LAMMPS
• Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties
• Self Diffusion of Argon

Explore the MedeA 2.22 atomistic simulation environment.

Presented by Dr. Marianna Yiannourakou and Dr. Walter Wolf

This free webinar lets you explore the new release of the atomistic simulation environment MedeA®. Learn about exciting new features, extensions to existing functionality, and enhanced compute performance. 

MedeA 2.22 includes:

• Updated versions of compute engines VASP, GIBBS, LAMMPS, GAUSSIAN, and MOPAC, accelerating performance and providing many new properties and features
• Builder capability extensions – enhancing model construction and accelerating simulation studies
• Updates to the MedeA Forcefield library with many new parameter sets and extensions broadening coverage and improving simulation accuracy for many materials
• Database updates and enhancements providing access to the latest in materials science information

The release of MedeA 2.22 allows the user to: 

• Benefit from using updated versions of all the MedeA® environment compute engines, with many new features and incorporating improvements in computing performance.
  • VASP 5.4.4 automated protocols provide response functions including electron-hole excitonic effects, accurate correlation energies from the random phase approximation, as well as new metaGGA and van der Waals functionals, efficiently and straightforwardly delivering advanced calculations.
  • GIBBS 9.6.2 handles flexible multi-cyclic molecules opening new perspectives in property prediction for compounds of interest to a broad range of industries. 
  • MedeA-UNCLE cluster-expansion engine extends the predictive power and accuracy of ab-initio methods to efficient large scale modeling of disordered systems, and now enables simulations for multi component alloys and surfaces, permitting the study of high-entropy alloys, surface segregation and surface coverage of adsorbents.

• Efficiently build complex models, with the extension of the capabilities of the Thermoset Builder to allow control over relative probabilities of crosslink formation at sites capable of reacting multiple times and improve creation of large numbers of thermosets using Flowcharts and High-Throughput features. 

• Increased simulation coverage and accuracy from the addition of new types of forcefields for molecular dynamics (ReaXFF, MEAM, Rebo) and the extensions to existing forcefields for molecular dynamics and Monte Carlo (pcff+, TraPPE-UA+, mie).

Classical Forcefields for Modeling Materials on Atomic Scale

Presented by Dr. Ray Shan 

Classical forcefield-based simulations complement electronic structure methods. Accurately parameterized forcefield-based classical methods extend the scope and range of electronic structure methods to substantially larger length and time scales. While forcefield-based simulations can provide unique insights and property data, classical forcefields have been difficult to use and to develop. However, the latest developments of the MedeA®software environment provides state-of-the-art forcefield support along with powerful tools to develop and deploy forcefields in simulating sophisticated systems and solving complex problems. This webinar will provide a review on forcefields supported in the MedeA® environment and an update on the latest developments in MedeA® for forcefield development.

In this free webinar, you will: 

• Learn the basics of forcefields and gain knowledge on the forcefields supported in the MedeA®environment. 
• Review the openness and straightforwardness of forcefield support in MedeA® and observe how literature parameters can be imported.
• Discover how the Forcefield Optimizer bridges the gap between quantum mechanical and classical methods.

Supplemental Materials:

Related Materials:

• Importing external LAMMPS forcefields into MedeA
• Optimizing Buckingham Forcefield for LiNbO3

Fluid Properties from Molecular Simulation

Applications in Chemical Engineering and the Oil & Gas Industry

Presented by Dr. Marianna Yiannourakou 

Examples from the Chemical and the Oil & Gas industry, ranging from prediction of fluid properties (pure compounds and mixtures) to sorption of fluids in inorganic (zeolites, clay minerals, MOFs) and organic solids(kerogen, polymers), will be used to illustrate the use of atomistic modeling and simulation as a powerful tool for engineers and researchers, through the comprehensive and highly productive environment of MedeA®.

In this webinar, you will see how the software architecture of MedeA® will: 

• COMPUTE (with a systematic monitoring of uncertainties) macroscopic properties such as vapor-liquid equilibria, heat capacity, viscosity, compressibility factor, speed of sound, Joule-Thomson coefficient, solubility, permeability and molecular simulations.
• DEVELOP AND OPTIMIZE your industrial processes or guide experiments 
• REDUCE the effort and time needed to design processes and materials. 
• ACQUIRE information on the systems’ behavior at the atomic scale, providing you useful insight for understanding the underlying mechanisms of physicochemical phenomena. 

Supplemental Materials:

Related Materials:

• Adsorption-on-CarbonNanotubes.pdf
• Application-Note-Asphaltenes-2014.pdf
• Application-Note-Structures-Clays-2014.pdf
• ApplicationNote-HPHT_gas_2014.pdf

​Related Publications:

• https://dx.doi.org/10.1080/08927022.2013.830182
• https://doi.org/10.2516/ogst/2014041
• https://dx.doi.org/10.1021/je500201y
• https://dx.doi.org/10.1080/08927022.2013.850499
• https://dx.doi.org/10.1021/ef5021632
• https://dx.doi.org/10.1021/ef502154k
• https://doi.org/10.1016/j.micromeso.2014.06.016
• https://doi.org/10.2516/ogst/2013134 

High Throughput Simulations in the Materials Design®MedeA Environment

Presented by Dr. Clive Freeman

• Learn how high throughput calculations in MedeA® can make simulations straightforward, even when hundreds or thousands of calculations are required.
• Discover how high throughput calculations in MedeA® are a basis for screening experimentally known materials, a means to explore the effect of chemical composition on properties, and provide an improved understanding of the precision of computational results.
• Work more efficiently with the power of high throughput capabilities and build on the flexibility of the MedeA® environment.

Related Materials:

• https://link.springer.com/article/10.1007%2Fs40192-017-0087-2
• https://www.jkcs.or.kr/journal/view.php?number=7163
• http://web.micress.de/ICMEg1/presentations_pdfs/Wimmer.pdf
• http://pubs.acs.org/doi/abs/10.1021/je500201y?journalCode=jceaax
• http://ogst.ifpenergiesnouvelles.fr/articles/ogst/pdf/2015/03/ogst140090.pdf
• http://LAMMPS.sandia.gov/workshops/Aug13/Rigby/DRigby_LAMMPSWorkshop_Aug2013.pdf

VASP in MedeA^® - a fast way from models to reliable results- with Dr. Walter Wolf

• Wondering how first-principles calculations can SOLVE YOUR RESEARCH PROBLEM?

   

• Looking for a powerful and convenient GRAPHIC USER INTERFACE for VASP?

   

• Want to learn more about HIGH THROUGHPUTscreening of materials properties using MedeA^®-VASP?

Dr. Wolf will use several applications in the field of metallurgy, semiconductor physics, and chemistry, to demonstrate the capabilities of MedeA^®-VASP.

Watch this webinar to:

• LEARN how VASPs tight integration into the MedeA^® software environment enables easy access to comprehensive structural databases and advanced model building capabilities, like surfaces and interfaces.
• SEE how MedeA^®s infrastructure can operate in a focused or high throughput mode, and EXPLORE how our sophisticated analysis techniques examine the wealth of output data while automatically keeping track of all data connected with a given job.
• EXPERIENCE how the MedeA^® environment provides full interoperability between VASP and a range of other computational techniques including elastic, vibrational and thermodynamic properties, transport properties, reaction pathways, cluster expansion and also ab-initio based optimization of forcefield parameters.
• DISCOVER whats NEW with MedeA-VASP

More on VASP:
The Vienna Ab-initio Simulation Package (VASP) is the worlds leading first-principles solid state electronic structure program for solids, surfaces, and interfaces. Its proven accuracy and high level of computational robustness for standard computations such as geometry optimizations and ab initio molecular dynamics simulations is complemented by a wide array of advanced features, such as semi-local and highly accurate non-local functionals, capture of Van der Waals interactions, collinear and non-collinear magnetism as well as spin-orbit coupling. An extensive list of properties can be calculated without relying on empirical parameters, for instance dielectric and piezoelectric tensors, optical spectra, highly accurate band topology and gaps (GW), electric field gradients and NMR chemical shifts, and many more.

You can access the replay and receive a copy of the slides by watching here:

Supplemental Materials:

Application Notes:

• Modelling Atomic Layer Deposition on Si3N4 with MedeA
• Energy Band Structure of InAs
• Adaptive Crystal Structures of Au Cu alloy
• Structure and Elastic Properties of InxGa1-xN
• Ferroelectric Properties of BaTiO3
• Optimizing Buckingham Forcefield for LiNbO3
• Temperature-Dependent Phase Transitions of ZrO2
• Magnetism of Fe Surface

Related Publications:

• VO2: A Novel View from Band Theory
• First-principles study of hydrogen ordering in lanthanum hydride and its effect on themetal-insulator transition
• DFT Calculations: A Powerful Tool for Materials Design
• Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel
• Thermodynamic and mechanical properties of lanthanum–magnesium phases from density functional theory
• H in α-Zr and in zirconium hydrides: solubility, effect on dimensional changes, and the role of defects
• Computational Materials Engineering: Recent Applications of VASP in the MedeA Software Environment
• Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

From Band Structures to Electronic Materials with MedeA^®

Accurate knowledge of the electronic states is at the core of understanding and designing materials.To achieve this goal, MedeA® with its fully integrated leading computational program VASP offers unique capabilities. In this webinar, we will demonstrate the construction of complex systems such as interfaces in semiconductor gate stacks, the calculation of accurate energy band structures, Schottky barriers, and effective work functions. As a comprehensive modeling environment, MedeA® includes as integral components structural databases and phase diagrams as starting point for the construction of atomistic models as well as a variety of tools for analyzing the calculated results. Together with a suite of other atomistic modeling tools, MedeA^® addresses the full range from band structures to the multitude of properties of electronic materials.

You can access the replay and receive a copy of the slides by watching here:

Supplemental Materials:

• Accurate Band Gaps of Correlated Transition-Metal Oxides from MedeA®-VASP with Hybrid-Functionals
• Energy Band Structure of InAs with MedeA®-VASP
• Surface Reconstruction of Si(001)
• Energy Band Structure of Germanium
• Prediction of Schottky Barrier in Electronic Devices
• VO2: A Novel View from Band Theory
• Computational band-structure engineering of III–V semiconductor alloys Interfacial oxygen and nitrogen induced dipole formation and vacancy passivation for increased effective work functions in TiN/HfO2 gate stacks
• Computational band-structure engineering of III–V semiconductor alloys

Computational Polymer Science: Atomistic Modeling Tools and Materials Applications.

Polymers feature in a broad array of modern products and devices, either as individual homopolymers and copolymers, or more commonly in combination with other types of polymer, small molecule (gas, solvent or plasticizer), or inorganic and metallic components.
This webinar will begin by summarizing the polymer-related atomistic model building, simulation and analysis tools integrated into the MedeA^® software environment, which find uses in a variety of industries including aerospace and automotive, electronics, surface coatings and adhesives and personal care. We will then proceed to illustrate applications to a number of industrially important topics, including mechanical properties of bulk glassy engineering polymers, gas and small molecule permeability, gelation in densely cross-linked polymers, surface properties and adhesion, and studies of reinforced aerospace and automotive composite materials.

You can access the replay and receive a copy of the slides by watching here:

Supplemental Materials:

• Computing Polymer Properties Using Correlations
• Effect of Resin Molecular Architecture on Epoxy Thermoset Mechanical Properties

Computational Metallurgy: Grain Boundaries, Diffusion, and Surface Reactivity.

Atomic-scale simulations provide unique insight and property data, which are critical for understanding and solving metallurgical problems. To this end, the MedeA^® software environment is built on leading computational approaches including VASP and LAMMPS, which are fully integrated together with comprehensive structural databases and a range of tools for constructing and analyzing atomistic models. An important feature is the ability to perform such calculations in high-throughput mode.

Erich Wimmer demonstrates the power of these capabilities for
(i) the effect of alloying elements and impurities on the strength of grain boundaries
(ii) the prediction of mechanical properties
(iii) the diffusion of hydrogen in metals
(iv) the nucleation of dislocation loops, and
(v) molecular reactions on metal surfaces.

You can access the replay and receive a copy of the slides by watching here:

Supplemental Materials:

• Interface construction of Al(111)|graphene
• Boron diffusion in Silicon
• Interface Energy of Metal-Ceramic Interface Co|WC

Atomic-Scale Modeling With MedeA^®: A Path To Innovation In Batteries

Atomic-scale modeling empowers researchers and engineers, enabling the efficient computational screening and design of materials, and an understanding of experimental observations at the unprecedented level of detail.
In this webinar with René Windiks, you will learn how the integration of atomistic modeling, using the MedeA® software environment, in conjunction with experimental work, enables the design of low-strain electrodes. Further discussion showcases applications related to Lithium-metal batteries, in addition to focusing on the phase stability and structural degradation of electrode materials and possible pathways to resolving such issues. Lastly, learn how to computationally screen a vast range of candidate materials.

You can access the replay and receive a copy of the slides by watching here:

Supplementary Materials:

• Computational Design and Experimental Verification of Zero- and Low-strain Cathode Materials for Solid-State Li-ion batteries
• Graphite Electrode Elastic Properties upon Li Intercalation
• First-Principles Screening of Cathode Materials
• Abinitio simulation of Li migration in Lix(Co,Ni)O2 (0<x<1) – LIPO/LIPON based cathodeelectrolyte interface systems
• Atomic-Scale Materials Engineering for Batteries

Classical (Forcefield) Methods for Chemistry and Catalysis

Join Xavier Rozanska and Marianna Yiannourakou for a session dedicated to the use of these methods in CHEMISTRY and CATALYSIS. Both experts provide an overview of how integrated approach to modeling helps you study the full catalytic cycle and understand chemical process for solid, fluid and multiphase systems.

You can access the replay and receive a copy of the slides by watching here:

Supplementary Materials:

• White Paper: Applications of Classical (Forcefield) Methods for Modeling Materials on Atomic Scale: Chemistry and Catalysis

MedeA^® UNCLE: atomistic studies of crystalline systems at higher scales

Curious to see how the predictive power of Density Functional methods could extend to meso- and micro-scale? MedeA^®-UNCLE lets you study crystal structure, phase stability and ordering of real materials at such length scales. Join David Reith illustrating the method and its applications to metals, ceramics and other solid materials.

You can access the replay and receive a copy of the slides by watching here:

Resource: http://www.materialsdesign.com/webinars