Engineering topics

Sushko, Maria L

Publications and source records attributed to Sushko, Maria L.

5 records

DOE OSTI2013

Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-ion Batteries

A phase-field model is developed to investigate the influence of microstructure, thermodynamic and kinetic properties, and charging conditions on charged particle transport in nanocomposite electrodes. Two sets of field variables are used to describe the microstructure. One is comprised of the order parameters describing size, orientation and spatial distributions of nanoparticles, and the other is comprised of the concentrations of mobile species. A porous nanoparticle microstructure filled with electrolyte is taken as a model system to test the phase-field model. Inhomogeneous and anisotropic dielectric constants and mobilities of charged particles, and stresses associated with lattice deformation due to Li-ion insertion/extraction are considered in the model. Iteration methods are used to find the elastic and electric fields in an elastically and electrically inhomogeneous medium. The results demonstrate that the model is capable of predicting charge separation associated with the formation of a double layer at the electrochemical interface between solid and electrolyte, and the effect of microstructure, inhomogeneous and anisotropic thermodynamic and kinetic properties, charge rates, and stresses on voltage versus current density and capacity during charging and discharging.

Hu, Shenyang Y↗

DOE OSTI2012

Functionalized Graphene Sheets as Molecular Templates for Controlled Nucleation and Self-Assembly of Metal Oxide-Graphene Nanocomposites

Graphene sheets have been extensively studied as a key functional component of graphene-based nanocomposites for electronics, energy, catalysis,and sensing applications. However, fundamental understanding of the interfacial binding and nucleation processes at graphene surfaces remains lacking, and the range of controlled structures that can be produced are limited. Here, by using a combination of theoretical and experimental approaches, we demonstrate that functionalized graphene sheets (FGS) can function as a new class of molecular templates to direct nucleation and self-assembly and produce novel, three-dimensional nanocomposite materials. Two key aspects are demonstrated: First, the functional groups on FGS surface determine the nucleation energy, and thus control the nucleation sites and nucleation density, as well as the preferred crystalline phases. Second, FGS can function as a template to direct the self-assembly of surfactant micelles and produce ordered, mesoporous arrays of crystalline metal oxides and composites.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2012

Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron–Polaron Diffusion into Nanostructured TiO2

Nanostructured titania (TiO2) polymorphs have proved to be promising electrode materials for next generation lithium-ion batteries. However, there is still a lack of understanding of the fundamental microscopic processes that control charge transport in these materials. Here we present microscopic simulations of the collective dynamics of lithium-ion (Li+) and charge compensating electron polarons (e-) in rutile TiO2 nanoparticles in contact with idealized conductive matrix and electrolyte. Kinetic Monte Carlo simulations are used, parameterized by molecular dynamics-based predictions of activation energy barriers for Li+ and e- diffusion. Simulations reveal the central role of electrostatic coupling between Li+ and e- on their collective drift diffusion at the nanoscale. They also demonstrate that high contact area between conductive matrix and rutile nanoparticles leads to undesirable coupling-induced surface saturation effects during Li+ insertion, which limits the overall capacity and conductivity of the material. These results help provide guidelines for design of nanostructured electrode materials with improved electrochemical performance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

An Efficient Implementation of Multiscale Simulation Software PNP-cDFT

An efficient implementation of PNP-cDFT, a multiscale method for computing the chemical potentials of charged species is designed and evaluated. Spatial decomposition of the multi particle system is employed in the parallelization of classical density functional theory (cDFT) algorithm. Furthermore, a truncated strategy is used to reduce the computational complexity of cDFT algorithm. The simulation results show that the parallel implementation has close to linear scalability in parallel computing environments for both 1D and 3D systems. It also shows that the truncated versions of cDFT improve the efficiency of the methods substantially.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2012

Sodium Ion Insertion in Hollow Carbon Nanowires for Battery Applications

Hollow Carbon Nanowires (HCNWs) were prepared through pyrolyzation of hollow polyaniline nanowires precursor. The HCNWs used as anode material for Na-ion batteries delivers a high reversible capacity of 251 mAh g{sup -1} and 82.2% capacity retention over 400 charge/discharge cycles between 1.2 and 0.01 V (vs. Na{sup +}/Na) at a constant current of 50 mA g{sup -1} (0.2 C). Excellent cycling stability is also observed at even higher charge-discharge rate. A high reversible capacity of 149 mAh g{sup -1} also can be obtained at a current rate of 500 mA g{sup -1} (2C). The good Na ion insertion property is attributed to the short diffusion distance in the HCNWs, and the large interlayer distance (0.37 nm) between the graphitic sheets, which agrees with the interlayered distance predicted by theoretical calculation to enable Na ion insertion in carbon materials.

74 ATOMIC AND MOLECULAR PHYSICS↗