Intermolecular potential parameters for transport property modeling of energetic organic molecules
Sign Up to like & getrecommendations! Published in 2019 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2018.11.026
Abstract: Abstract Transport properties such as coefficients of diffusion, viscosities and thermal conductivities of chemical species are required for combustion modeling of energetic materials. These can be obtained from intermolecular potential energy surfaces. Hence, we present… read more here.
Keywords: modeling energetic; intermolecular potential; energetic organic; organic molecules ... See more keywords
Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01231
Abstract: Force field-based models are a Newtonian mechanics approximation of reality and are inherently noisy. Coupling models from different molecular scale domains (including single, gas-phase molecules up to multimolecule, condensed phase ensembles) is difficult, which is… read more here.
Keywords: target data; surrogate assisted; jones parameters; lennard jones ... See more keywords
Continuum Modeling with Functional Lennard-Jones Parameters for Methane Storage inside Various Carbon Nanostructures
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c02485
Abstract: Methane capture and storage are of particular importance for the development of new technology to reduce the effects of climate change and global warming. Carbon-based nanomaterials are among several porous nanomaterials proposed as potential candidates… read more here.
Keywords: carbon; jones parameters; lennard jones; carbon nanostructures ... See more keywords