What Are the Best Materials To Separate a Xenon/Krypton Mixture?

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Publications associées (31)

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Nanoporous single-layer graphene is promising as an ideal membrane because of its extreme thinness, chemical resistance, and mechanical strength, provided that selective nanopores are successfully incorporated. However, screening and understanding the tran ...

AIP Publishing2021

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Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

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Increasing Superstructure Optimization Capacity Through Self-Learning Surrogate Models

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Simulation-based optimization models are widely applied to find optimal operating conditions of processes. Often, computational challenges arise from model complexity, making the generation of reliable design solutions difficult. We propose an algorithm fo ...

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Physics-enhanced machine learning with symmetry-adapted and long-range representations

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Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...

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A method for faster application of process integration techniques in retrofit situations

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Numerous process integration techniques were proved to be highly effective for identifying and estimating potential energy savings in the industry. However, they require high time and effort to collect and analyse process data. As a result, they do not con ...

ELSEVIER SCI LTD2021

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

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Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

Royal Society of Chemistry2020

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Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

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Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

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Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

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Fast assembly of Galerkin matrices for 3D solid laminated composites using finite element and isogeometric discretizations

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This work presents a novel methodology for speeding up the assembly of stiffness matrices for laminate composite 3D structures in the context of isogeometric and finite element discretizations. By splitting the involved terms into their in-plane and out-of ...

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Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

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The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

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