Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials
نویسندگان
چکیده
منابع مشابه
Real Space Phase Field Simulations of Ferroelectric Materials
Ferroelectric perovskites are used in various transducer, memory and optical applications due to their attractive electromechanical and optical properties. In these applications, ferroelectrics often have complex geometries and function under complex electro-mechanical loadings. Phase-field models are typically used to predict the formation of microstructural patterns and subsequent evolution f...
متن کامل4D geomechanical simulations for field development planning
3D and 4D geomechanical can be time-consuming to build and calibrate. However, once such a model is built, it is relative straightforward to use this model for various field development and management applications. In so doing, the return on the initial investment of time and effort in the creation of a 4D geomechanical model can be substantial. I present a case study where a 4D geomechanical m...
متن کاملGeneral Force-Field Parametrization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution
We describe a general scheme to obtain force-field parameters for classical molecular dynamics simulations of conjugated polymers. We identify a computationally inexpensive methodology for calculation of accurate intermonomer dihedral potentials and partial charges. Our findings indicate that the use of a two-step methodology of geometry optimization and single-point energy calculations using D...
متن کاملCost - Effective TiAl based Materials
Because of their inherent low ductility, TiAl-based materials are difficult to fabricate, especially thin gage titanium gamma aluminide (TiAl) sheet and foil. In this paper, an innovative powder metallurgy approach for producing cost-effective thin gage TiAl sheets (with 356 mm long and 235 mm wide, and a thickness of 0.74, 1.09, 1.55, and 2.34 mm, respectively) is presented. The microstructure...
متن کاملTriarylborane-Based Materials for OLED Applications.
Multidisciplinary research on organic fluorescent molecules has been attracting great interest owing to their potential applications in biomedical and material sciences. In recent years, electron deficient systems have been increasingly incorporated into fluorescent materials. Triarylboranes with the empty p orbital of their boron centres are electron deficient and can be used as strong electro...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.5b00164