04659nam 2201273z- 450 991058594350332120220812(CKB)5600000000483045(oapen)https://directory.doabooks.org/handle/20.500.12854/91181(oapen)doab91181(EXLCZ)99560000000048304520202208d2022 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierSimulation and Modeling of NanomaterialsBaselMDPI - Multidisciplinary Digital Publishing Institute20221 online resource (270 p.)3-0365-4739-8 3-0365-4740-1 This Special Issue focuses on computational detailed studies (simulation, modeling, and calculations) of the structures, main properties, and peculiarities of the various nanomaterials (nanocrystals, nanoparticles, nanolayers, nanofibers, nanotubes, etc.) based on various elements, including organic and biological components, such as amino acids and peptides. For many practical applications in nanoelectronics., such materials as ferroelectrics and ferromagnetics, having switching parameters (polarization, magnetization), are highly requested, and simulation of dynamics and kinetics of their switching are a very important task. An important task for these studies is computer modeling and computational research of the properties on the various composites of the other nanostructures with polymeric ferroelectrics and with different graphene-like 2-dimensional structures. A wide range of contemporary computational methods and software are used in all these studies.PhysicsbicsscResearch & information: generalbicsscabsorptionadsorption and sensingantireflection coatingatomistic simulationband gapchiralitycomputer simulationcore-shell bi-magnetic nanoparticlescrystal plasticitydecomposition components of SF6defectsdensity functional theoryDFTDFT calculationsdipeptidesdiphenylalaninedipole momentsdomainsDrude absorptiondual shellselectronic density of stateselectronic propertiesferroelectricsfinite-difference time-domain methodfittinggraphenehelical structuresheterostructureshomogeneous switchinghybrid density functionalhydroxyapatitehydroxyapatite bioceramicsIII-nitrideinterfacial exchangeIr-modified MoS2iron dopingkineticsLGD theorymachine learningmagnetismmodelingmolecular modelingmolecular modellingMonte Carlo simulationnanomaterialsnanoscale ferroelectricsnanostructured polymer filmnegative capacitanceoff-resonanceoptoelectronic devicespeptide nanotubesphenylalaninephotocurrentplasmon-induced transparencyplasmonsplastic flowpolarizationpolarization conversionpolycrystalline aluminumprotein secondary structureself-assemblysemi-empirical methodssiliconsingle nanowiresslow lightstrontium titanatestructural and optical propertiesstructuresubstitutionsterahertztransition-metal oxide clusterstunnel junctionvacancieswater moleculesX-ray absorption spectroscopyyield surfacePhysicsResearch & information: generalBystrov Vladimir Sedt1313412Bystrov Vladimir SothBOOK9910585943503321Simulation and Modeling of Nanomaterials3031399UNINA