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Lattice Boltzmann Modeling of Cholesteric Liquid Crystal Droplets Under an Oscillatory Electric Field

Communications in Computational Physics 2023年第1期33卷 118-143页

作者： F.Fadda A.Lamura a.tiribocchi Institute of Physics University of Amsterdam1098 XH AmsterdamThe Netherlands Department of Chemical Engineering Kyoto UniversityKyoto 615-8510Japan Dipartimento di Fisica and Sezione INFN Universit`a di BariVia Amendola 17370126 BariItaly Istituto Applicazioni Calcolo CNRVia Amendola 122/D70126 BariItaly Istituto Applicazioni Calcolo CNR via dei Taurini 1900185 RomeItaly

We numerically study the dynamics of quasi-two dimensional cholesteric liquid crystal droplets in the presence of a time-dependent electric field,rotating at constant angular velocity.A surfactant sitting at the droplet interface is also introduced to prevent droplet coalescence.The dynamics is modeled following a hybrid numerical approach,where a standard lattice Boltzmann technique solves the Navier-Stokes equation and a finite difference scheme integrates the evolution equations of liquid crystal and surfactant.Our results show that,once the field is turned on,the liquid crystal rotates coherently triggering a concurrent orbital motion of both droplets around each other,an effect due to the momentum transfer to the surrounding fluid.In addition the topological defects,resulting from the conflict orientation of the liquid crystal within the drops,exhibit a chaotic-like motion in cholesterics with a high pitch,in contrast with a regular one occurring along circular trajectories observed in nematics drops.Such behavior is found to depend on magnitude and frequency of the applied field as well as on the anchoring of the liquid crystal at the droplet interface.These findings are quantitatively evaluated by measuring the angular velocity of fluid and drops for various frequencies of the applied field.

关键词： Lattice Boltzmann simulations liquid crystals non-Newtonian fluids

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Multiscale Hybrid Modeling of Proteins in Solvent:SARS-CoV2 Spike Protein as Test Case for Lattice Boltzmann-All Atom Molecular Dynamics Coupling

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Communications in Computational Physics 2023年第1期33卷 57-76页

作者： Marco Lauricella Letizia Chiodo Fabio Bonaccorso Mihir Durve Andrea Montessori Adriano tiribocchi Alessandro Loppini Simonetta Filippi Sauro Succi Consiglio Nazionale delle Ricerche Istituto per le Applicazioni del Calcolo IAC-CNR00185Rome Italy Engineering Department Campus Bio-Medico University00128RomeItaly Physics Department and INFN University of Rome“Tor Vergata”00133 RomeItaly Istituto Italiano di Tecnologia Center for Life Nano-&Neuro-Science@Sapienza-IIT00161RomeItaly Engineering Department Universit´a degli Studi Roma TREvia Vito Volterra 62Rome00146Italy

Physiological solvent flows surround biological structures triggering therein collective motions.Notable examples are virus/host-cell interactions and solventmediated allosteric regulation.The present work describes a multiscale approach joining the Lattice Boltzmann fluid dynamics(for solvent flows)with the all-atom atomistic molecular dynamics(for proteins)to model functional interactions between flows and molecules.We present,as an applicative scenario,the study of the SARS-CoV-2 virus spike glycoprotein protein interacting with the surrounding solvent,modeled as a mesoscopic fluid.The equilibriumproperties of the wild-type spike and of the Alpha variant in implicit solvent are described by suitable observables.The mesoscopic solvent description is critically compared to the all-atom solvent model,to quantify the advantages and limitations of the mesoscopic fluid description.

关键词： SARS-CoV-2 biophysics lattice Boltzmann molecular dynamics

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