相关论文: Framework for Electrochemical & Electrical Energy …
The spatial collection efficiency portrays the driving forces and loss mechanisms in photovoltaic and photoelectrochemical devices. It is defined as the fraction of photogenerated charge carriers created at a specific point within the…
The development of a standard cell library involves characterization of a number of gate-level circuits at various cell-level abstractions. Verifying the behavior of these cells largely depends on the manual skills of the circuit designers.…
We consider the shape optimization of flow fields for electrochemical cells. Our goal is to improve the cell by modifying the shape of its flow field. To do so, we introduce simulation models of the flow field with and without the porous…
Modeling of kinetic plasmas using electromagnetic particle in cell methods (EM-PIC) is a problem that is well worn, in that methods developed have been used extensively both understanding physics and exploiting them for device design.…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We propose a physics and chemistry-based constitutive framework to predict the stress responses of thermo-chemically aged elastomers and capture their brittle failure using the phase-field approach. High-temperature aging in the presence of…
The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…
Web Warehouse is a read only repository maintained on the web to effectively handle the relevant data. Web warehouse is a system comprised of various subsystems and process. It supports the organizations in decision making. Quality of data…
This study presents a controlled parametric framework for analyzing energy storage planning under uncertainty in a multi-stage model predictive control setting. The framework enables a broad and systematic exploration through parametrized…
Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
Assessing and improving the quality of data are fundamental challenges for data-intensive systems that have given rise to applications targeting transformation and cleaning of data. However, while schema design, data cleaning, and data…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
We present the first application of phase field modeling to electrochemistry. A free energy functional that includes the electrostatic effect of charged particles leads to rich interactions between concentration, electrostatic potential,…
Electrochemical cells serve as a building block for producing and storing electrical energy from chemical reactions. The analysis of ion transport in these systems forms the foundation for understanding more complex electrochemical systems…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…