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Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid can tune the flow behavior. However, the extent of…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
An evident challenge ahead for the integrated circuit (IC) industry in the nanometer regime is the investigation and development of methods that can reduce the design complexity ensuing from growing process variations and curtail the…
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Artificial intelligence (AI) based approaches are beginning to impact several domains of human life, science and technology. Polymer informatics is one such domain where AI and machine learning (ML) tools are being used in the efficient…
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Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture.…
We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are…
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a…
Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…
Polymer brushes, coatings consisting of densely grafted macromolecules, experience an intrinsic lateral compressive pressure, originating from chain elasticity and excluded volume interactions. This lateral pressure complicates a proper…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
Grafting polymer chains on nanoparticles surfaces is a well-known route to control their self assembly and distribution in a polymer matrix. A wide variety of self assembled structures are achieved by changing the grafting patterns on an…
The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…
Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets…
Three recent breakthroughs due to AI in arts and science serve as motivation: An award winning digital image, protein folding, fast matrix multiplication. Many recent developments in artificial neural networks, particularly deep learning…
We use machine learning (ML) to infer stress and plastic flow rules using data from repre- sentative polycrystalline simulations. In particular, we use so-called deep (multilayer) neural networks (NN) to represent the two response…
Two-dimensional (2D) materials are poised to revolutionize current solid-state technology with their extraordinary properties. Yet, the primary challenge remains their scalable production. While there have been significant advancements,…