Modeling the kinetics of bimolecular reactions

A Fernández-Ramos, JA Miller, SJ Klippenstein… - Chemical …, 2006‏ - ACS Publications
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Flexible photoelectronic material device and investigation method for space applications

M Qian, Y Zhang, X Mao, Y Gao, X Xuan, M Wu… - Progress in Aerospace …, 2023‏ - Elsevier
Flexibility and lightweight are promising research topics for space science and technology,
which benefit to reduce load, reduce volume, and integrate device. However, most …

Air–carbon ablation model for hypersonic flight from molecular-beam data

KS Prata, TE Schwartzentruber, TK Minton - AIAA journal, 2022‏ - arc.aiaa.org
Recent molecular-beam experiments of high-velocity atomic oxygen (O), atomic nitrogen
(N), and molecular oxygen (O 2) impacting carbon material at high temperature produced …

Direct chemical dynamics simulations

S Pratihar, X Ma, Z Homayoon… - Journal of the …, 2017‏ - ACS Publications
In a direct dynamics simulation, the technologies of chemical dynamics and electronic
structure theory are coupled so that the potential energy, gradient, and Hessian required …

Atomic oxygen effects on POSS polyimides in low earth orbit

TK Minton, ME Wright, SJ Tomczak… - … applied materials & …, 2012‏ - ACS Publications
Kapton polyimde is extensively used in solar arrays, spacecraft thermal blankets, and space
inflatable structures. Upon exposure to atomic oxygen in low Earth orbit (LEO), Kapton is …

Finite-rate oxidation model for carbon surfaces from molecular beam experiments

S Poovathingal, TE Schwartzentruber, VJ Murray… - AIAA journal, 2017‏ - arc.aiaa.org
An oxidation model for carbon surfaces has been developed where the gas–surface
reaction mechanisms and corresponding rate parameters are based solely on observations …

Adiabatic trajectory approximation: a new general method in the toolbox of mixed quantum/classical theory for collisional energy transfer

B Mandal, C Joy, D Bostan, A Eng… - The Journal of Physical …, 2023‏ - ACS Publications
A new version of the MQCT program is presented, which includes an important addition,
adiabatic trajectory approximation (AT-MQCT), in which the equations of motion for the …

Molecular simulation of carbon ablation using beam experiments and resolved microstructure

S Poovathingal, TE Schwartzentruber, VJ Murray… - AIAA journal, 2016‏ - arc.aiaa.org
Molecular simulations with a resolved surface microstructure were performed for high-
temperature dissociated oxygen reacting with a carbon–carbon composite material. The …

Quantum State-Resolved Energy Transfer Dynamics at Gas−Liquid Interfaces:  IR Laser Studies of CO2 Scattering from Perfluorinated Liquids

BG Perkins, T Häber, DJ Nesbitt - The Journal of Physical …, 2005‏ - ACS Publications
An apparatus for detailed study of quantum state-resolved inelastic energy transfer
dynamics at the gas− liquid interface is described. The approach relies on supersonic jet …

Atomic and molecular collisions at liquid surfaces

MA Tesa-Serrate, EJ Smoll Jr, TK Minton… - Annual Review of …, 2016‏ - annualreviews.org
The gas–liquid interface remains one of the least explored, but nevertheless most practically
important, environments in which molecular collisions take place. These molecular-level …