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      Nanoconfined Fluids: Uniqueness of Water Compared to Other Liquids


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          Nanoconfinement can drastically change the behavior of liquids, puzzling us with counterintuitive properties. It is relevant in applications, including decontamination and crystallization control. However, it still lacks a systematic analysis for fluids with different bulk properties. Here we address this gap. We compare, by molecular dynamics simulations, three different liquids in a graphene slit pore: (1) A simple fluid, such as argon, described by a Lennard-Jones potential; (2) an anomalous fluid, such as a liquid metal, modeled with an isotropic core-softened potential; and (3) water, the prototypical anomalous liquid, with directional HBs. We study how the slit-pore width affects the structure, thermodynamics, and dynamics of the fluids. All the fluids show similar oscillating properties by changing the pore size. However, their free-energy minima are quite different in nature: (i) are energy-driven for the simple liquid; (ii) are entropy-driven for the isotropic core-softened potential; and (iii) have a changing nature for water. Indeed, for water, the monolayer minimum is entropy driven, at variance with the simple liquid, while the bilayer minimum is energy driven, at variance with the other anomalous liquid. Also, water has a large increase in diffusion for subnm slit pores, becoming faster than bulk. Instead, the other two fluids have diffusion oscillations much smaller than water, slowing down for decreasing slit-pore width. Our results, clarifying that water confined at the subnm scale behaves differently from other (simple or anomalous) fluids under similar confinement, are possibly relevant in nanopores applications, for example, in water purification from contaminants.

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          A smooth particle mesh Ewald method

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            Van der Waals heterostructures

            Research on graphene and other two-dimensional atomic crystals is intense and is likely to remain one of the leading topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated atomic planes can also be reassembled into designer heterostructures made layer by layer in a precisely chosen sequence. The first, already remarkably complex, such heterostructures (often referred to as 'van der Waals') have recently been fabricated and investigated, revealing unusual properties and new phenomena. Here we review this emerging research area and identify possible future directions. With steady improvement in fabrication techniques and using graphene's springboard, van der Waals heterostructures should develop into a large field of their own.
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              GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.

              Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines. The code encompasses a minimal-communication domain decomposition algorithm, full dynamic load balancing, a state-of-the-art parallel constraint solver, and efficient virtual site algorithms that allow removal of hydrogen atom degrees of freedom to enable integration time steps up to 5 fs for atomistic simulations also in parallel. To improve the scaling properties of the common particle mesh Ewald electrostatics algorithms, we have in addition used a Multiple-Program, Multiple-Data approach, with separate node domains responsible for direct and reciprocal space interactions. Not only does this combination of algorithms enable extremely long simulations of large systems but also it provides that simulation performance on quite modest numbers of standard cluster nodes.

                Author and article information

                ACS Nano
                ACS Nano
                ACS Nano
                American Chemical Society
                22 November 2021
                28 December 2021
                : 15
                : 12
                : 19864-19876
                []Department of Physics, Sapienza University of Rome , Piazzale Aldo Moro 5, 00185 Rome, Italy
                []Secció de Física Estadística i Interdisciplinària-Departament de Física de la Matèria Condensada, Institut de Nanociència i Nanotecnologia (IN2UB), Universitat de Barcelona , Carrer Martí i Franquès 1, 08028 Barcelona, Spain
                Author notes
                Author information
                © 2021 The Authors. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                : 24 August 2021
                : 18 November 2021
                Funded by: Ministerio de Ciencia, Innovación y Universidades, doi 10.13039/100014440;
                Award ID: PGC2018-099277-B-C22 AEI/10.13039/501100011033
                Funded by: European Regional Development Fund, doi 10.13039/501100008530;
                Award ID: NA
                Funded by: Institució Catalana de Recerca i Estudis Avançats, doi 10.13039/501100003741;
                Award ID: NA
                Custom metadata

                confinement effects,graphene,simple and anomalous liquids,water hydrogen-bond network,diffusion,hydration pressure,free energy


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