Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

Published:2013-10-28 Issue:44 Volume:117 Page:11115-11125
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Qi Tingting¹,Bauschlicher Charles W.²,Lawson John W.³,Desai Tapan G.⁴,Reed Evan J.¹

Affiliation:

1. Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States

2. Mail Stop 230, Entry Systems and Technology Division, NASA Ames Research Center, Moffett Field, California 94035, United States

3. Mail Stop 234, Thermal Protection Materials Branch, NASA Ames Research Center, Moffett Field, California 94035, United States

4. Advanced Cooling Technologies, Inc., Lancaster, Pennsylvania 17601, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp4081096

Reference27 articles.

1. A study on carbonization of phenol-formaldehyde resin labelled with deuterium and 13C

2. Mechanisms of the pyrolysis of phenolic resin in a carbon/phenolic composite

3. A kinetic model of the pyrolysis of phenolic resin in a carbon/phenolic composite

4. Formation and structure of amorphous carbon char from polymer materials

Cited by 95 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Insight into the molecular structure construction and pyrolysis mechanism simulation of typical carbonaceous feedstocks for the rapid design and preparation of porous carbon-based materials;Fuel;2025-01

2. Exploring boratrane's potential to enhance the thermal stability of phenol-formaldehyde resins by borate bridge as a crosslinker and the mechanistic formation of boron species in carbonaceous materials: A comprehensive study;Polymer Degradation and Stability;2024-11

3. Multi-scale modeling of thermal and chemical kinetic characterization of composites during high-temperature pyrolysis by scale-bridging reactive molecular dynamics;International Journal of Heat and Mass Transfer;2024-10

4. Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study;Journal of Chemical Theory and Computation;2024-07-11

5. Sustainable production of carbon nanomaterials based on TPT backsheet pyrolysis from end-of-life photovoltaic modules;Separation and Purification Technology;2024-07

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3