[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023 - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Microfluidics on lensless, semiconductor optical image sensors: challenges and opportunities for democratization of biosensing at the micro-and nano-scale

X Hu, R Abbasi, S Wachsmann-Hogiu - Nanophotonics, 2023 - degruyter.com
Optical image sensors are 2D arrays of pixels that integrate semiconductor photodiodes and
field effect transistors for efficient photon conversion and processing of generated electrons …

Formation of nascent soot and other condensed-phase materials in flames

H Wang - Proceedings of the Combustion institute, 2011 - Elsevier
Over the last two decades, our understanding of soot formation has evolved from an
empirical, phenomenological description to an age of quantitative modeling for at least small …

Ion mobilities in diatomic gases: measurement versus prediction with non-specular scattering models

C Larriba, CJ Hogan Jr - The Journal of Physical Chemistry A, 2013 - ACS Publications
Ion/electrical mobility measurements of nanoparticles and polyatomic ions are typically
linked to particle/ion physical properties through either application of the Stokes–Millikan …

Free molecular collision cross section calculation methods for nanoparticles and complex ions with energy accommodation

C Larriba, CJ Hogan Jr - Journal of Computational Physics, 2013 - Elsevier
The structures of nanoparticles, macromolecules, and molecular clusters in gas phase
environments are often studied via measurement of collision cross sections. To directly …

Numerical simulation and sensitivity analysis of detailed soot particle size distribution in laminar premixed ethylene flames

J Singh, RIA Patterson, M Kraft, H Wang - Combustion and Flame, 2006 - Elsevier
In this paper, the prediction of a soot model [J. Appel, H. Bockhorn, M. Frenklach, Combust.
Flame 121 (2000) 122–136] is compared to a recently published set of highly detailed soot …

A comparative study of nanoparticles in premixed flames by scanning mobility particle sizer, small angle neutron scattering, and transmission electron microscopy

B Zhao, K Uchikawa, H Wang - Proceedings of the Combustion Institute, 2007 - Elsevier
Scanning mobility particle sizer (SMPS) and transmission electron microscopy (TEM) studies
were conducted for TiO2 and soot particles. The TiO2 particles were produced from a …

Critical particle size where the Stokes-Einstein relation breaks down

Z Li - Physical Review E—Statistical, Nonlinear, and Soft …, 2009 - APS
The validity of the Stokes-Einstein (SE) relation for particle diffusion in the nano-and
molecular scales has attracted much interest, but the results in the literature are …

The mobility–volume relationship below 3.0 nm examined by tandem mobility–mass measurement

C Larriba, CJ Hogan Jr, M Attoui, R Borrajo… - Aerosol Science and …, 2011 - Taylor & Francis
The validity of the Stokes-Millikan equation is examined in light of mass and mobility
measurements of clusters of the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate …

A molecular investigation on lignin thermochemical conversion and carbonaceous organics deposition induced catalyst deactivation

C Chen, R Volpe, X Jiang - Applied Energy, 2021 - Elsevier
Surface coking is the primary deactivation pattern of metal-based catalyst in biofuel
reforming, which hinders the commercial utilisation of biomass. In this study, molecular …