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Publications
Publications (196)
The development of food and feed additives involves the design of materials with specific properties that enable the desired function while minimizing the adverse effects related with their interference with the concurrent complex biochemistry of the living organisms. Often, the development process is heavily dependent on costly and time-consuming...
A machine learning (ML) methodology that uses a histogram of interaction energies has been applied to predict gas adsorption in metal–organic frameworks (MOFs) using results from atomistic grand canonical Monte Carlo (GCMC) simulations as training and test data. In this work, the method is first extended to binary mixtures of spherical species, in...
Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter ma...
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an end-to-end machine learning model that automatically generates descriptors that capture a complex representation of a m...
Machine learning has emerged as an attractive alternative to experiments and simulations for predicting material properties. Usually, such an approach relies on specific domain knowledge for feature design: each learning target requires careful selection of features that an expert recognizes as important for the specific task. The major drawback of...
Crystalline porous solids based on molecules with intrinsic porosities are a diverse group of materials that have been investigated in the context of adsorption-based separations and other applications. Novel computational approaches are being developed to identify structures with desired properties by sieving through large sets of candidates. Rece...
In recent years, machine learning (ML) for predicting material properties has emerged as a quicker alternative to experimental and simulation-based investigations. Standard ML approaches tend to utilize specific domain knowledge when designing feature inputs. Each ML property predictor then requires a set of tailored structural features - this can...
Over 14 000 porous, three-dimensional metal-organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal-Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Str...
Porous molecular materials based on imine cages are prototyped for applications such as gas separations, water purification and others. Among tens of imine cages that have been synthesized so far, ones supporting large pore materials for high-flux membrane applications are rare due to the natural tendency of atoms and molecules to favor high-densit...
We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal-organic framework. We define chemical intuition as the collection of unwritten guidelines used by synthetic chemists to find the right synthesis conditions. As (partially) failed experiments usually remain unr...
The emerging advanced porous materials, e.g. extended framework materials and porous molecular materials, offer an unprecedented level of control of their structure and function. The enormous possibilities for tuning these materials by changing their building blocks mean that, in principle, optimally performing materials for a variety of applicatio...
Porous materials based on organic cage molecules are an exciting alternative to porous framework materials. Their modular chemistry offers significant structure tunability while their solution processability facilitate ther assembly in functional structures in either crystalline or amorphous phase. The family of imine cages have been the most widel...
Nanoporous adsorbents are a diverse category of solid-state materials that hold considerable promise for vehicular hydrogen storage. Although impressive storage capacities have been demonstrated for several materials, particularly at cryogenic temperatures, materials meeting all of the targets established by the U.S. Department of Energy have yet t...
Here we present a database of 69,840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established synthetic routes. Due to their light weights and high internal surface areas, the frameworks are promising materials for methane storage applications. To assess their methane storage performance,...
The global demand for Xenon (Xe), a noble gas with applications in electronics, lighting, and the medical industry, is expected to increase significantly over the coming decades. However, the low abundance of Xe in the Earth's atmosphere and the costly cryogenic distillation process that is used to obtain Xe commercially via air separation have lim...
Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D...
We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For ma...
Porous molecular crystals are rare. They can sometimes be obtained by crystallization from a specially selected solvent, in which case they may lose their porosity upon solvent removal. By using...
Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic env...
An automated molecular porosity detection approach was developed and applied to PubChem, a repository of ca. 94 million molecules, to discover intrinsically porous cage molecules, which, although previously considered by chemists, have remained in oblivion to the porous solids community as neither their crystal structures nor solid-state porosity h...
The increasing demand of solid-state energy storage requires improved technologies, such as Mg-ion batteries, to address safety and cost concers as well as the energy density limitations of state-of-the-art Li-ion battery technology, however, the realization of Mg-ion batteries hinges on the discovery of host materials that possess sufficiently hig...
Computational high-throughput screening was carried out to assess a large number of experimentally reported metal-organic frameworks (MOFs) and zeolites for their utility in hexane isomer separation. From this, we identified many MOFs and zeolites with high selectivity (SL+M > 10) for the group of n-hexane, 2-methylpentane, and 3-methylpentane (lin...
Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable and it can also be obtained from the refined unit cell by a number of computational techniques. In this work we assess the accuracy and the discrepancies between the different computational methods which are commonly used for...
The physical properties of 3-D porous solids are defined by their molecular geometry. Hence, precise control of pore size, pore shape, and pore connectivity are needed to tailor them for specific applications. However, for porous molecular crystals, the modification of pore size by adding pore-blocking groups can also affect crystal packing in an u...
Xenon is known to be a very efficient anesthetic gas but its cost prohibits the wider use in medical industry and other potential applications. It has been shown that Xe recovery and recycle from anesthetic gas mixture can significantly reduce its cost as anesthetic. The current technology uses series of adsorbent columns followed by low temperatur...
Many technological implementations in the field of nanotechnology have involved carbon nanomaterials, including fullerenes such as the buckminsterfullerene, C-60. The unprecedented properties of such organic nanomaterials (in particular their large surface area) gained extensive attention for their potential use as organic pollutant sorbents. Sorpt...
Adsorption of dibenzo-p-dioxins on the surface of C60 fullerenes and calculations and QSPR predictions of the influence of halogenation.
Details about the molecular descriptor calculation method, the usage of the Kennard–Stone algorithm, and quantum mechanical calculations can be found in this file. Also, details about the development of the Nano-Q...
For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation of similarly sized molecules (e.g.\ Xe/Kr mixtures). To obtain systematic insight into how th...
The Materials Genome is in action: the molecular code for millions of materials have been sequenced, predictive models have been developed, and now the challenge of hydrogen storage is targeted. Renewably generated hydrogen is an attractive transportation fuel with zero carbon emissions, but its storage remains a significant challenge. Nanoporous a...
We present the in silico design of a MOF-74 analog, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(D...
We present a combination of machine learning and high throughput calculations to predict the points defects behavior in binary intermetallic (A–B) compounds, using as an example systems with the cubic B2 crystal structure (with equiatomic AB stoichiometry). To the best of our knowledge, this work is the first application of machine learning-models...
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine...
Research across science domains is increasingly reliant on image-centric data. Software tools are in high demand to uncover relevant, but hidden, information in digital images, such as those coming from faster next generation high-throughput imaging platforms. The challenge is to analyze the data torrent generated by the advanced instruments effici...
In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological...
A sample of a nanomaterial contains a distribution of nanoparticles of various shapes and/or sizes. A scanning electron microscopy image of such a sample often captures only a fragment of the morphological variety present in the sample. In order to quantitatively analyse the sample using scanning electron microscope digital images, and, in particul...
Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate radioactive waste. A major concern with reprocessing used nuclear fuel is the release of volatil...
Crystallographic Information File for Kr-containing MOF
Supplementary Figures 1-30, Supplementary Tables 1-3 and Supplementary Methods
Crystallographic Information File for Xe-containing MOF
Mature applications such as fluid catalytic cracking and hydrocracking rely critically on early zeolite structures. With a data-driven approach, we find that the discovery of exceptional zeolite framework types around the new millennium was spurred by exciting new utilization routes. The promising processes have yet not been successfully implemente...
For nanoporous materials at the characterization level, geometry-based approaches have become the methods of choice to provide information, often encoded in numerical descriptors, about the pores and the channels of a porous material. Examples of most common descriptors of the latter are pore limiting diameters, accessible surface area and accessib...
Most nanoporous solids, such as metal-organic frameworks and zeolites, are composed of extended three-dimensional covalent or coordination bond networks. Nevertheless, an increasing number of porous molecular crystals have been reported that display surface areas and separation efficiencies rivaling those of conventional porous materials. In this i...
The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc(STP)/cc that a viable adsorbent material should achieve to yield a driving range competitive...
Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analyt...
To find optimal porous materials for adsorption-based separations is a challenging task due to the extremely large number of possible pore topologies and compositions. New porous material classes such as Metal Organic Frameworks (MOFs) are emerging, and hope to replace traditionally used materials such as zeolites. Computational screening offers re...
A series of four isomeric 1,2,3-triazolium-based ionic liquids (ILs) with vary degree of branching were synthesized and characterized to investigate the effect of ion branching on thermal and physical properties of the resulting IL. It was found that increased branching led to a higher ionicity and higher viscosity. The thermal properties were also...
Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precisely manipulating the porosities of porous organic materials for targeted applications remains c...
A combination of different molecular simulation techniques was used to begin to uncover the mechanism behind the compositional tuning of gas sorption behavior in a multicomponent porous molecular crystal, CC1·CC3n·CC41-n, where 0 < n < 1. Gas access to formally occluded voids was found to be allowed through a cooperative diffusion mechanism that re...
Carbon dioxide, an energy waste by-product with significant environmental consequences can be utilized and converted into useful chemical products such as formic acid, formaldehyde, methanol or methane, but more energy and cost efficient catalytic processes are required. Here we develop the methodology for the intelligent selection of porous zeolit...
Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specific applications, the interactions between guest molecules and the internal surface o...
Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in the laboratory today. A cost-effective route to aid experimental materials discovery is to const...
Carbon dioxide, an energy waste by-product with significant environmental consequences can be utilized and converted into useful chemical products such as formic acid, formaldehyde, methanol or methane, but more energy and cost efficient catalytic processes are required. Here we develop the methodology for the intelligent selection of porous zeolit...
We report on the results of density-functional-theory based calculations of the vacancy formation energies in metals using the revised Tao–Perdew–Staroverov–Scuseria (revTPSS) functional (Pedrew et al., 2009), which is a self-consistent semilocal meta-generalized gradient approximation functional. The motivation for this work is to determine if the...
Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable t...