Multi-Scale Modeling of Mechanical and Electrochemical Properties of 1D and 2D Nanomaterials, Application in Battery Energy Storage Systems

Medientyp: E-Book; Hochschulschrift

Titel: Multi-Scale Modeling of Mechanical and Electrochemical Properties of 1D and 2D Nanomaterials, Application in Battery Energy Storage Systems

Beteiligte: Salavati, Mohammad [VerfasserIn]; Rabczuk, Timon [AkademischeR BetreuerIn]; Lahmer, Tom [AkademischeR BetreuerIn]; Miguel Almeida Areias, Pedro [AkademischeR BetreuerIn]; Gürlebeck, Klaus [AkademischeR BetreuerIn]; Jentsch, Mark [AkademischeR BetreuerIn]; Zabel, Volkmar [AkademischeR BetreuerIn]

Körperschaft: Bauhaus-Universität Weimar

Erschienen: Weimar, 2020

Umfang: 1 Online-Ressource (166 Seiten); Illustrationen, Diagramme

Sprache: Englisch

DOI: 10.25643/bauhaus-universitaet.4183

Identifikator:

Schlagwörter: Batterie
Modellierung
Nanostrukturiertes Material
Elektrode > Mechanische Eigenschaft
Elektrochemische Eigenschaft

Entstehung:

Hochschulschrift: Dissertation, Bauhaus-Universität Weimar, 2020

Anmerkungen:

Beschreibung: Material properties play a critical role in durable products manufacturing. Estimation of the precise characteristics in different scales requires complex and expensive experimental measurements. Potentially, computational methods can provide a platform to determine the fundamental properties before the final experiment. Multi-scale computational modeling leads to the modeling of the various time, and length scales include nano, micro, meso, and macro scales. These scales can be modeled separately or in correlation with coarser scales. Depend on the interested scales modeling, the right selection of multi-scale methods leads to reliable results and affordable computational cost. The present dissertation deals with the problems in various length and time scales using computational methods include density functional theory (DFT), molecular mechanics (MM), molecular dynamics (MD), and finite element (FE) methods. Physical and chemical interactions in lower scales determine the coarser scale properties. Particles interaction modeling and exploring fundamental properties are significant challenges of computational science. Downscale modelings need more computational effort due to a large number of interacted atoms/particles. To deal with this problem and bring up a fine-scale (nano) as a coarse-scale (macro) problem, we extended an atomic-continuum framework. The discrete atomic models solve as a continuum problem using the computationally efficient FE method. MM or force field method based on a set of assumptions approximates a solution on the atomic scale. In this method, atoms and bonds model as a harmonic oscillator with a system of mass and springs. The negative gradient of the potential energy equal to the forces on each atom. In this way, each bond's total potential energy includes bonded, and non-bonded energies are simulated as equivalent structural strain energies. Finally, the chemical nature of the atomic bond is modeled as a piezoelectric beam element that solves by the FE method. ...

Zugangsstatus: Freier Zugang

Nur in Feld suchen:

Zuletzt gesuchte Begriffe: