Simulation and Modeling of Nanomaterials

• Format: eBook
• Language: English
• Published: Basel MDPI - Multidisciplinary Digital Publishing Institute 2022
• Subjects: Physics; Research & information: general; absorption; adsorption and sensing; antireflection coating; atomistic simulation; band gap; chirality; computer simulation; core-shell bi-magnetic nanoparticles; crystal plasticity; decomposition components of SF6; defects; density functional theory; DFT; DFT calculations; dipeptides; diphenylalanine; dipole moments; domains; Drude absorption; dual shells; electronic density of states; electronic properties; ferroelectrics; finite-difference time-domain method; fitting; graphene; helical structures; heterostructures; homogeneous switching; hybrid density functional; hydroxyapatite; hydroxyapatite bioceramics; III-nitride; interfacial exchange; Ir-modified MoS2; iron doping; kinetics; LGD theory; machine learning; magnetism; modeling; molecular modeling; molecular modelling; Monte Carlo simulation; nanomaterials; nanoscale ferroelectrics; nanostructured polymer film; negative capacitance; off-resonance; optoelectronic devices; peptide nanotubes; phenylalanine; photocurrent; plasmon-induced transparency; plasmons; plastic flow; polarization; polarization conversion; polycrystalline aluminum; protein secondary structure; self-assembly; semi-empirical methods; silicon; single nanowires; slow light; strontium titanate; structural and optical properties; structure; substitutions; terahertz; transition-metal oxide clusters; tunnel junction; vacancies; water molecules; X-ray absorption spectroscopy; yield surface
• Online Access: Open Access: DOAB: description of the publication; Open Access: DOAB, download the publication

 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.