Zobrazeno 1 - 10
of 460
pro vyhledávání: '"Carbone, Paola"'
Autor:
Smith, Lois, Karimi-Varzaneh, H. Ali, Finger, Sebastian, Giunta, Giuliana, Troisi, Alessandro, Carbone, Paola
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these plasticizer
Externí odkaz:
http://arxiv.org/abs/2404.02676
The porosities and tortuosities are commonly utilized to characterize the microstructure of a Li-ion battery's separator and are adopted as key input parameters in advanced battery models. Herein, a general classification of the tortuosity for a poro
Externí odkaz:
http://arxiv.org/abs/2212.04988
Autor:
Di Pasquale, Nicodemo, Finney, Aaron R., Elliott, Joshua, Carbone, Paola, Salvalaglio, Matteo
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene electrodes in con
Externí odkaz:
http://arxiv.org/abs/2212.03990
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graphite nanoslits and study how the water/graphite interfacial tension cha
Externí odkaz:
http://arxiv.org/abs/2205.07693
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular dynamics inv
Externí odkaz:
http://arxiv.org/abs/2203.02469
Publikováno v:
In Journal of Energy Storage 10 September 2024 97 Part B
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the polarization of
Externí odkaz:
http://arxiv.org/abs/2103.16447
Publikováno v:
Journal of Chemical Theory and Computation 2020 16 8 5253
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum mechanical surface
Externí odkaz:
http://arxiv.org/abs/2003.11841
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