SCM and Hafnium Labs collaborate to develop software to automatically predict side reactions to help design chemical processes more safely and efficiently.

Faster and more optimized process design is necessary to make chemical plants greener. This includes dealing with unexpected side reactions, which often cause issues such as reduced efficiency or damage. For example, trace chemicals in waste feedstocks can cause unexpected corrosion in pipes and vessels, leading to expensive repairs, lost revenue, and slowing the transition from fossil to carbon-neutral feedstocks.

The chemical industry can save costs and speed up the green transition by identifying side reactions that may cause problems during early design: an estimated €750m/yr in value and 100 Mt/yr CO2 savings can be delivered through faster process innovation and avoidance of plant failures.

By combining Hafnium Labs’ expertise in physical property modeling and SCM’s expertise in atomistic modeling and reaction prediction methods, the goal of AutoReactPro is to develop software to automatically predict unforeseen side reactions and their impact on process streams. This will guide experts on possible side reactions to investigate further during early chemical process design.

The SCM and Hafnium Labs expert software developers and scientists look forward to hearing about your next green plant design – and discuss how AutoReactPro can help you save time, money, and resources!

2Exciting is a new European Training Network on two-dimensional semiconductors and their optoelectronic properties. The consortium includes universities and small companies across 10 countries, and is being coordinated by our long-term partner Thomas Heine at the TU Dresden.

Two-dimensional semiconducting materials offer unique ways to control their optical and electronic properties with more applications emerging quickly in diverse fields such as electronics, energy storage, sensors, and catalysis. In 2Exciting 15 Early Stage Researchers will be trained at the forefront of the development and innovation of novel two-dimensional semiconductors and their applications.

Twisting van der Waals heterostructures is just one of the many options to tweak the optoelectronic properties of 2D semiconductors.
See e.g. Twist-angle-dependent interlayer exciton diffusion in WS2–WSe2 heterobilayers, Nature Materials, 19, 617–623(2020)

Method development 2D optoelectronics

SCM will focus on the development of new and improved methods to simulate optoelectronic properties in 2D materials. As such, we will host secondments from the Heine group. Within Amsterdam, a new ESR. Eduardo Spadetto will be co-supervised by Lucas Visscher at the VU University Amsterdam.

SCM is proud to coordinate ReaxPro, a H2020 EU project in the Leadership in enabling and industrial technologies program (Reaxpro.eu website).

ReaxPro will bring together atomistic, mesoscale and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes.

With our partners we will deliver a mature software tool for understanding and designing cost-efficient, environmentally friendly and sustainable processes. A primary application is the optimization of catalytic reactors by the industrial partners in this EU project.

ReaxPro will benefit from a synergy with the S4CE and AutoCheMo EU projects, which are developing long-time scale dynamics methods, automatic ReaxFF parametrization, and complex chemical reaction network exploration.

With our partners, we will be integrating our atomistic methods with EON for long-time scale methods and automated transition state searches, Zacros for advanced kinetic Monte Carlo methods, and CatalyticFOAM for computational fluid dynamics of multi-dimensional chemical reactor geometries.

Automatic PES Exploration, kinetic Monte Carlo

As part of the ReaxPro project, automatic reaction pathway exploration methods and an interface to kinetic Monte Carlo code Zacros have been implemented in the Amsterdam Modeling Suite. Check out a web presentation by Nestor Aguirre.

Automated prediction of side reactions for chemical plant design

With Hafnium labs, we are developing new methods to predict potential side reactions and their effect on the chemical processes to help chemical plant design from the early stages in another EU project: AutoReactPro.

A Horizon 2020 Industrial Leadership Project

Objective

Reactive process design has largely been based on trial-and-error experimentation and similarly, reactor design has utilized empirical kinetics (data-based models). On the other hand, physics-based modeling approaches are emerging as highly promising in the development of new catalytic materials and reactive processes, and it would be desirable to be able to use high-fidelity, first-principles-based reactor scale simulations for process design. Multi-equation models are steadily gaining ground in the chemical reaction engineering community, combining mature tools at each scale, from the molecular up to the reactor. However, such efforts are currently restricted to academia; a commercial modeling suite and software platform, accessible to the generalist user, is lacking. To address this challenge, ReaxPro has identified a set of academic software tools (EON, Zacros, CatalyticFOAM) which will be upscaled into easy-to-learn, user friendly, interoperable software that is supported and well documented. These tools will be further integrated with the Amsterdam Modeling Suite (ADF, BAND, DFTB, ReaxFF) into an industry-ready solution for catalytic material and process design.

The ReaxPro Software platform and associated services will be made available via the European Materials Modelling Marketplace through the consortium’s partnership with ongoing EU projects MARKETPLACE and VIMMP. To fully reach the target technology readiness level of 7, ReaxPro has partnered with translators and industry for validation and demonstration in pilot- and industrial-scale user cases. As a result of the proposed activities, academia and industry will have at their disposal an integrated, interoperable, customizable and modular modeling platform, enabling users to gain unique fundamental insight on reactive processes, but also a ready-to-use tool for the design of cost-efficient, environmentally friendly and sustainable processes, delivering measurable impact on the entire EU economy.

ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes is a LEIT project in the call DT-NMBP-09-2018 – Accelerating the uptake of materials modelling software (IA), under grant agreement 814416.

See the Reaxpro.eu website for news and more details.

Partners

	Software for Chemistry & Materials
	University College London
	Fraunhofer Institute
	BASF
	Johnson Matthey
	Politecnico di Milano
	Haskoli Islands
	Kemijski Institut
	SURFsara
	eScience Center
Non-funded partners and end users
	DowDuPont
	Shell
The Industrial Advisory Board to the Netherlands Institute for Catalysis Research	VIRAN

Automatic generation of Chemical Models was a joint research and training project (European Industrial Doctorate) coordinated by SCM, with Ghent University and RWTH Aachen University. AutoCheMo aimed at developing new and improved tools for modeling chemical processes in industrial reactors.

The Science4CleanEnergy multi-disciplinary consortium which will further advance carbon-capture storage technology. At SCM we will focus on further developing ReaxFF -including acceleration and parametrization- to model such complex processes as CO2 storage in clay materials.

Machine Learning applied to Reactivity. Marie Curie fellow Matti Hellström worked on improving the accuracy and automated ReaxFF parametrization with machine learning.

SME innovation associate Nick Austin has implemented methods to broaden the scope of COSMO-RS to deal with larger systems, in particular polymers.

Tomáš Trnka worked as an SME innovation associate methods to accelerate ReaxFF for accessing longer timescales for complex, chemical reaction dynamics.

As an associate partner, SCM hosted secondments of students in the Theoretical Chemistry and Computational Modeling network, as well as participating in hands-on workshops. The largest project we are involved in is on organic electronics, in collaboration with Ria Broer’s group in Groningen.

New methods for efficiently and accurately treating DEFects in NETwork materials (MOFs) were developed by SCM and other partners (Ghent, Bochum) in this European Training Network. Together with experimental groups and industrial partners the aim is to engineer materials for their catalytic and gas sorption properties. At SCM we are working on improving ReaxFF force fields and making ReaxFF parametrization tools.

The EPFL-led ITN MoWSeS (http://mowses.epfl.ch) focuses on nanoelectronics with two-dimensional dichalcogenides. In this project SCM and Jacobs are DFT(B) method developing partners, in synergy with the QUASINANO project, for heat transport, charge transport and optical properties of two-dimensional semiconductors. This has already resulted in the successful implementation of NEGF in DFTB for calculating transport properties of large MoWSeS structures such as rippled nanosheets and multi-walled nanotubes.

Charge transport properties of MoS depend strongly on deformations (top left, Adv. Mater. 25, 5473 (2013)) and strain (bottom left, Scientific Reports 3, 2961 (2013)). The band gap of 2D semiconductors decreases with increasing electric fields (right, Phys. Chem. Chem. Phys. 16, 11251 (2014)).

Three European Industrial Doctorate candidates develop QM/MM methods and ab initio molecular dynamics for ground and excited states in the PROPAGATE project, with the SCM and Jacobs University (now: Leipzig) as partners and the VU as an associate partner. In this project, UV/VIS spectra with TDDFTB have been implemented as well as density matrix purification for faster, linear-scaling DFTB calculations. More recently, excited state gradients have been implemented for TDDFTB, so that one can optimize excited states or calculate vibrational progression of excited states. Time-dependent DFTB enables calculation of UV/VIS spectra of entire proteins. The TD-DFT+TB approach uses similar approximations as TDDFTB but using DFT-based orbitals, which enormously speeds up calculation time with respect to TDDFT. R. Rüger, E. van Lenthe, T. Heine, L. Visscher, Tight-Binding Approximations to Time-Dependent Density Functional Theory – a fast approach for the calculation of electronically excited states J. Chem. Phys. 144, 184103 (2016)

SCM participates in an experiment in Fortissimo (www.fortissimo-project.eu), which aims to bring cloud-based HPC solutions to small and medium enterprises (SMEs). The ADF and ReaxFF codes are being accelerated for hybrid CPU-GPU architectures and we are also setting up ADF for remote (cloud) computing with web-based visualization. We are proud to offer ADF in the cloud through our partner CrunchYard.

SCM’s first succesful EU project was in collaboration with the Heine group of Jacobs University in Bremen: QUASINANO. The project runs from October 2010 to September 2014. Density-functional based tight-binding (DFTB) methods were developed to achieve simulations at the nanoscale (length and time). Through various secondments the DFTB code has been optimized and its functionality considerably expanded (MD, property visualization, TDDFTB, parameters). Left: DFTB Parameters for the Periodic Table Part 1: Electronic Structure (J. Chem. Theory Comput. 9, 4006 (2013)); Part 2: Gradients from H-Ca (J. Chem. Theory Comput.11, ASAP (2015)). Right: parallel scaling of DFTB forces for a box with 2700 H2O molecules. We also have very interesting local collaborative projects.

With the VU University Amsterdam (Prof. Lucas Visscher and Dr. Arno Förster) and SURF (Dr. Ariana Torres Knoop) we will work on methods to enable hybrid quantum computing. In the Quantum SME project funded by Quantum Delta NL, we will develop embedding methods to unlock the power of quantum computers for the highest accuracy quantum chemistry calculations on the most crucial part of the systems, while including the rest of the system via fast and scalable DFT calculations on classical HPC.

In the NWO-funded SEQUOIA project, the TU/e, Simbeyond, VU Amsterdam, SCM, and Merck work together to reduce exciton quenching in order to make OLEDs more efficient. 3 PhD students will develop new methods to model and understand these processes at the atomistic and device level and will ultimately design improved materials and OLED stacks through computer-aided design.
In ADF new methods will be developed to compute triplet-triplet annihilation (TTA) and triplet-polaron quenching (TPQ) rates, which will coupled to the device-level simulations to predict better performing OLEDs.

With Eindhoven-based software company Simbeyond, we worked on developing a user-friendly, fully integrated atomistic to device modeling software platform for OLEDs, currently being extended to include excitonic and optical properties.

With Wasatch Molecular Inc. and RxFFconsulting we are implementing new methods to couple efficient polarizable force fields (Apple&P) and reactive force fields (ReaxFF) to simulate both reactive battery processes such as SEI formation and degradation as well as larger and longer scale charge mobility processes.

The computational chemistry made easy project was a collaboration with the Dutch eScience center and Luuk Visscher. The project is centered around QMworks, which is a general workflow and automation tool for quantum mechanical calculations.

A current co-funded project with Luuk Visscher ‘Smarter software for advanced material design’ is through NWO’s LIFT program and aims to implement GW and BSE methods in ADF as well as more advanced embedding and multi-layer methods.

Together with Luuk Visscher and Franco Buda (Universiteit Leiden) we will develop DFT-in-DFTB embedding methods for studying dynamical processes in dye-sensitized solar cells (Solar2Products)

Co-funded by NWO, a collaborative project with BioTools, Luuk Visscher & Wybren-Jan Buma, Vibrational Optical Activity analysis toolbox (link in Dutch) sets out to improve absolute configuration determination by implementing new computational tools to analyze VCD spectra, tackle larger molecules, and develop experimental and theoretical tools for resonance-enhanced VCD (RE-VCD).

V.P. Nicu, Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals, Phys. Chem. Chem. Phys. 18, 21202 (2016).