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Organic polymers are promising electrode materials for lithium ion batteries due to their low solubility, low self-discharge rates, high mechanical strength, great flexibility, superior thermal stability, and versatility. A recent study virtually screens industrial polymers for their use in Li ion batteries. First, a linear relationship was found between experimental potential and the energy difference between the bare and lithiated polymers (ΔEpoly).

Then 26 industrial polymers were screened on their band gap, theoretical capacity and their predicted potential. The polymers were treated as 1D periodic systems with a polarizable continuum. Three ideal candidates were selected with high potential and high theoretical capacity. The best polymers differ in only one place (O, S or CH2) and the electronegativity of that group is seen to correlate with a lower LUMO and higher potential, which could further help to design novel polymer electrode materials.

The post Screening industrial polymers for lithium–ion batteries electrode materials appeared first on Software for Chemistry & Materials.

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Learn how to use ADF to optimize molecules for Thermally Activated Delayed Fluorescence (TADF) for optimal conversion efficiency in OLED materials with our new advanced tutorial.

TADF optimization tutorial

The post Advanced tutorial: Optimize TADF emitters for OLEDs appeared first on Software for Chemistry & Materials.

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Join Thomas in Singapore at A*STAR IHPC on 21 June to learn hands-on how the Amsterdam Modeling Suite will make your research life easier!

See our workshop page for more details!

The post Hands-on Workshop Singapore: 21 June 2019 appeared first on Software for Chemistry & Materials.

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In two Nature Energy papers, ADF was used to help understand the experiments in an effort to make better Li-ion (non-flammable electrolytes, see paper) and redox flow batteries.

The redox flow battery paper focused on getting a water-soluble, high reversible capacity electrolyte. Phenazine-based compound proved very promising and DFT calculations helped predict their solvation energies, redox behavior and NMR signatures.

Electrostatic potential of phenazine-based compounds (top) and calculated NMR shifts in deprotonated DHPS (bottom) Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

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The post Biomimetic anolyte for aqueous redox flow batteries appeared first on Software for Chemistry & Materials.

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Their delivery power awakens

In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations to aid the further development of controlled nanoparticle delivery of in situ drug release.

Modeling the behavior of functionalized gold nanopartices with conjugated chitosan–gentamicin molecules in water solution to investigate the structural and dynamic effects of matrix embedding on the antibacterial activity of the antibiotic and the mechanism of drug release. System size: approximately 200000 atoms (water molecules: 40000). In the picture: citrate (brown-red molecules), chitosan (light blue molecules) and gentamicin (green molecules). Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

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The post ReaxFF strikes back: the return of the gold nanoparticles appeared first on Software for Chemistry & Materials.

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ReaxPro, the recent H2020 EU project led by SCM, aims to bring together atomistic, mesoscale, and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes.

We are proud to announce our selection as a 2019 TechConnect Innovation Awardee (top 15%).  Our technology will be featured at the 2019 TechConnect World Conference June 17-19, in Boston, MA, US.

Come talk to Fedor at booth 4T about all things chemistry & materials modeling. Also check out the ReaxPro innovation pitch in the Advanced Materials Innovation Spotlights session from 3.15-4.10 pm on Tuesday 18 June, room 303.

On Wednesday at 11.20am, room 304, Fedor will present ongoing efforts to include machine learning in the Amsterdam Modeling Suite on behalf of Matti Hellström, working on accurate and transferable reactive neural network potentials (MaLeR EU Project).

We hope to see you in Boston!

The post SCM at TechConnect Boston appeared first on Software for Chemistry & Materials.

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Binding of argon (Ar) at room temperature is assumed to be the privilege of the most electrophilic cations, e.g. [B5O7]+. An international group of researchers from the United States, Germany and South Africa has challenged this intuitive concept by generating the anion [B12(CN)11]– (icosahedral shape with one cleaved vertex) which spontaneously binds to Ar in the gas phase at room temperature. Argon binds to the free boron atom of [B12(CN)11]– which possesses a strongly positive partial charge, although the overall molecular ion charge is negative. Surprisingly, the enthalpy of Ar binding to anionic [B12(CN)11]– was calculated to be very similar to its enthalpy of binding to the oppositely charged [B5O7]+, although this cation exhibits a free boron binding site with significantly higher positive charge than [B12(CN)11]–. In order to understand this phenomenon, the authors chose SCM ADF to perform an Energy Decomposition Analysis (EDA) on both argon compounds. The results revealed a much stronger contribution of electrostatic and dispersion interactions to the attachment energy of Ar to [B12(CN)11]– in comparison to [B5O7]+. Based on this analysis, the authors could conclude that attractive interactions of the bound noble gas atom with the surrounding CN substituents compensates the weaker electrophilicity of the boron binding site in anionic [B12(CN)11]–. Therefore, EDA performed using the ADF software package played a crucial role for understanding the nature of noble gas fixation using these newly discovered electrophilic anions.

Paper

M. Mayer, V. van Lesse, M. Rohdenburg, G.-L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis, X.-B. Wang, C. Jenne, J. Warneke: Rational design of an argon-binding superelectrophilic anion. Proc. Natl. Acad. Sci. U.S.A 2019, 116, 8167–8172.

Newsletter: tips & tricks, highlights, events

Would you like to keep up to date with the latest developments in the Amsterdam Modeling Suite and the SCM team, learn more about new applications and functionality? Subscribe to our newsletter!

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The post Rational design of an argon-binding superelectrophilic anion appeared first on Software for Chemistry & Materials.

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Going to the E-MRS? Developing polymers, batteries, OLEDs, OPVs, semiconductors, 2D electronics, catalysts?

Have a chat with our support scientist Dr. Thomas Soini who will gladly demonstrate the Amsterdam Modeling Suite and discuss how our computational chemistry software can make your life easier!

Grab a stroopwafel and learn what materials modeling can do for you at booth 4: see you in Nice!

The post Discuss your research at the E-MRS! appeared first on Software for Chemistry & Materials.

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Together with our new reseller in Korea, T&J Tech, we’ll organize a hands-on workshop in Seoul on 29 May.

You will learn hands on how to use the Amsterdam Modeling Suite with its powerful GUI, the AMS driver, and the computational chemistry engines. Register with T&J Tech for details on how to join the workshop and get started with AMS2019!

During the day, we will discuss multiple applications of the Amsterdam Modeling Suite. The morning session focuses on getting started with the graphical user interface and using electronic structure methods: molecular and periodic DFT with ADF & BAND, quick calculations with MOPAC & DFTB. In the afternoon we will cover advanced MD applications, including ReaxFF and the new force field training module.

We aim to create a program that suits your needs, so please let us know what you would like to learn!

Preliminary schedule
9 – 9.30am Introduction to AMS and its modules
9:30  – 10.30am getting started with the GUI: building & importing molecules and periodic systems, visualizing orbitals, band structures & related properties
10.30 – 10.45am Coffee break
10.45 – noon Scanning PES, finding TS, UV/VIS & other spectra, quick property predictions with COSMO-RS
noon – 1pm Lunch break
1- 2.30pm ReaxFF: setting up simple calculations & visualizing results
 2.30 – 2.45pm  Coffee break
 3 – 5pm  ReaxFF: acceleration methods, introduction to building training sets & parameterization

So are you a chemist, material scientist, and/or chemical engineer? We hope to meet you in Seoul!

Read more about our workshops on https://www.scm.com/about-us/news-agenda/adf-hands-on-workshops/

The post 29 May 2019: 1-day AMS workshop in Seoul appeared first on Software for Chemistry & Materials.

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We are proud to announce the new major release of the Amsterdam Modeling Suite, AMS2019, containing many new powerful capabilities through the AMS driver.
Set up advanced PES explorations such as accelerated MD, molecule gun, heat transport, and GCMC with any of the AMS engines, including a new fast MOPAC library and the new GFN1-xTB method.

AMS2019 features nice new polymer functionality: including a polymer builder and thermodynamic predictions with COSMO-RS.

The new ADFtrain and rxffutil tools will make your life easier for ReaxFF parameterization.

Check out the AMS2019 Release Notes

The post AMS2019 released: ReaxFF fitting, polymers, AMS with GFN1-xTB & MOPAC appeared first on Software for Chemistry & Materials.

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