As editor, I'm seeing them more and more. Not just on MOFs, all the computational papers: DFT studies of random stuff being adsorbed on other stuff, LAMMPS studies with ReaxFF or classical force fields but no deep analysis, …
September 22, 2026 at 5:06 PM
As editor, I'm seeing them more and more. Not just on MOFs, all the computational papers: DFT studies of random stuff being adsorbed on other stuff, LAMMPS studies with ReaxFF or classical force fields but no deep analysis, …
Abderrazak Toulil, Yaroslava G Yingling, Elena Kachan, Tatiana E Itina: Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study https://ujm.hal.science/ujm-05761519v1 [phys]
September 25, 2026 at 3:00 AM
Abderrazak Toulil, Yaroslava G Yingling, Elena Kachan, Tatiana E Itina: Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study https://ujm.hal.science/ujm-05761519v1 [phys]
zurl.co/H0XEP ReaxFF + bond boost in AMS2024 were used to model vitrimer behavior, capturing key bond-exchange dynamics. Results match experiments and offer molecular insight into viscoelasticity. Great work!
#CompChemSky #MatSky
#CompChemSky #MatSky
Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks - SCM
zurl.co
May 5, 2025 at 8:00 AM
zurl.co/H0XEP ReaxFF + bond boost in AMS2024 were used to model vitrimer behavior, capturing key bond-exchange dynamics. Results match experiments and offer molecular insight into viscoelasticity. Great work!
#CompChemSky #MatSky
#CompChemSky #MatSky
Co-pyrolysis of organic components from end-of-life photovoltaic modules based on experiment and ReaxFF-MD analysis: Co-pyrolysis characteristics, kinetic analysis, product distribution, and synergistic mechanism
（実験およびReaxFF-MD解析に基づく、使用済太陽光発電モジュール由来の有機成分の共熱分解）
www.sciencedirect.com/science/arti...
（実験およびReaxFF-MD解析に基づく、使用済太陽光発電モジュール由来の有機成分の共熱分解）
www.sciencedirect.com/science/arti...
www.sciencedirect.com
September 19, 2026 at 5:00 AM
Co-pyrolysis of organic components from end-of-life photovoltaic modules based on experiment and ReaxFF-MD analysis: Co-pyrolysis characteristics, kinetic analysis, product distribution, and synergistic mechanism
（実験およびReaxFF-MD解析に基づく、使用済太陽光発電モジュール由来の有機成分の共熱分解）
www.sciencedirect.com/science/arti...
（実験およびReaxFF-MD解析に基づく、使用済太陽光発電モジュール由来の有機成分の共熱分解）
www.sciencedirect.com/science/arti...
Simulating the Self-Assembly of MOF-5 Using Reactive Force Field (ReaxFF) http://dx.doi.org/10.1021/acs.jpcc.5c08014
March 3, 2026 at 2:28 PM
Simulating the Self-Assembly of MOF-5 Using Reactive Force Field (ReaxFF) http://dx.doi.org/10.1021/acs.jpcc.5c08014
𝗔𝘁 𝗣𝘀𝗶-𝗸 𝗶𝗻 𝗟𝗮𝘂𝘀𝗮𝗻𝗻𝗲? 🌍
Meet Nestor & Nicolas (SCM) — our booth opens today 13:00!
Let’s talk materials challenges & how AMS with DFT, ReaxFF & ML can boost your R&D in batteries, OLEDs, semiconductors, catalysts & more.
📍 𝗕𝗼𝗼𝘁𝗵 𝗵𝗼𝘂𝗿𝘀:
𝗠𝗼𝗻 𝟭𝟯–𝟭𝟳𝗵 | 𝗧𝘂𝗲–𝗧𝗵𝘂 𝟭𝟬–𝟭𝟳𝗵
#psik2025 #compchemsky #matsky
Meet Nestor & Nicolas (SCM) — our booth opens today 13:00!
Let’s talk materials challenges & how AMS with DFT, ReaxFF & ML can boost your R&D in batteries, OLEDs, semiconductors, catalysts & more.
📍 𝗕𝗼𝗼𝘁𝗵 𝗵𝗼𝘂𝗿𝘀:
𝗠𝗼𝗻 𝟭𝟯–𝟭𝟳𝗵 | 𝗧𝘂𝗲–𝗧𝗵𝘂 𝟭𝟬–𝟭𝟳𝗵
#psik2025 #compchemsky #matsky
August 25, 2025 at 9:46 AM
𝗔𝘁 𝗣𝘀𝗶-𝗸 𝗶𝗻 𝗟𝗮𝘂𝘀𝗮𝗻𝗻𝗲? 🌍
Meet Nestor & Nicolas (SCM) — our booth opens today 13:00!
Let’s talk materials challenges & how AMS with DFT, ReaxFF & ML can boost your R&D in batteries, OLEDs, semiconductors, catalysts & more.
📍 𝗕𝗼𝗼𝘁𝗵 𝗵𝗼𝘂𝗿𝘀:
𝗠𝗼𝗻 𝟭𝟯–𝟭𝟳𝗵 | 𝗧𝘂𝗲–𝗧𝗵𝘂 𝟭𝟬–𝟭𝟳𝗵
#psik2025 #compchemsky #matsky
Meet Nestor & Nicolas (SCM) — our booth opens today 13:00!
Let’s talk materials challenges & how AMS with DFT, ReaxFF & ML can boost your R&D in batteries, OLEDs, semiconductors, catalysts & more.
📍 𝗕𝗼𝗼𝘁𝗵 𝗵𝗼𝘂𝗿𝘀:
𝗠𝗼𝗻 𝟭𝟯–𝟭𝟳𝗵 | 𝗧𝘂𝗲–𝗧𝗵𝘂 𝟭𝟬–𝟭𝟳𝗵
#psik2025 #compchemsky #matsky
xTB-GFN2 has a decent description for bond forming and breaking. Yet we should expect the multireference to be well treated at semiempirical level. To Sample reaction events in low accuracy and then refine reaction paths in higher accuracy. ReaxFF is also a good choice for sampling.
November 23, 2024 at 3:50 PM
xTB-GFN2 has a decent description for bond forming and breaking. Yet we should expect the multireference to be well treated at semiempirical level. To Sample reaction events in low accuracy and then refine reaction paths in higher accuracy. ReaxFF is also a good choice for sampling.
American Mineralogist:
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation
Pengyuan Gao, et al.
doi.org/10.2138/am-2...
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation
Pengyuan Gao, et al.
doi.org/10.2138/am-2...
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation | American Mineralogist | GeoScienceWorld
Abstract. Smectite, a major barrier material for contaminants in Earth’s critical zone, is a layered aluminosilicate mineral with cis-vacant (cv) and
doi.org
May 29, 2025 at 11:18 AM
American Mineralogist:
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation
Pengyuan Gao, et al.
doi.org/10.2138/am-2...
Mechanistic understanding of the dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation
Pengyuan Gao, et al.
doi.org/10.2138/am-2...
#PRKM
ReaxFF MD simulations reveal methoxy groups govern lignin pyrolysis reactivity, with acetylene emerging as dominant hydrocarbon product above 3000 K temperature.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0010
#Chemistry #ChemicalEngineering
ReaxFF MD simulations reveal methoxy groups govern lignin pyrolysis reactivity, with acetylene emerging as dominant hydrocarbon product above 3000 K temperature.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0010
#Chemistry #ChemicalEngineering
June 8, 2026 at 12:38 AM
#PRKM
ReaxFF MD simulations reveal methoxy groups govern lignin pyrolysis reactivity, with acetylene emerging as dominant hydrocarbon product above 3000 K temperature.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0010
#Chemistry #ChemicalEngineering
ReaxFF MD simulations reveal methoxy groups govern lignin pyrolysis reactivity, with acetylene emerging as dominant hydrocarbon product above 3000 K temperature.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0010
#Chemistry #ChemicalEngineering
Amirali Shateri, Zhiyin Yang, Jianfei Xie: Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based Extrapolation https://arxiv.org/abs/2507.16568 https://arxiv.org/pdf/2507.16568 https://arxiv.org/html/2507.16568
July 23, 2025 at 6:47 AM
Amirali Shateri, Zhiyin Yang, Jianfei Xie: Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based Extrapolation https://arxiv.org/abs/2507.16568 https://arxiv.org/pdf/2507.16568 https://arxiv.org/html/2507.16568
Check out this recent article by Hedong Zhang and coworkers to discover how diamond-like carbon surfaces affect the mechanochemical degradation of PFPE lubricants in heat-assisted magnetic recording 💎
Read for free here: doi.org/10.1039/D5MR...
Read for free here: doi.org/10.1039/D5MR...
ReaxFF molecular dynamics study of mechanochemical degradation of PFPE lubricants on DLC in heat-assisted magnetic recording
Understanding the degradation mechanisms of perfluoropolyether (PFPE) lubricants is critical for the reliability of Heat-Assisted Magnetic Recording (HAMR) systems. In this study, we conducted ReaxFF ...
doi.org
May 28, 2026 at 1:43 PM
Check out this recent article by Hedong Zhang and coworkers to discover how diamond-like carbon surfaces affect the mechanochemical degradation of PFPE lubricants in heat-assisted magnetic recording 💎
Read for free here: doi.org/10.1039/D5MR...
Read for free here: doi.org/10.1039/D5MR...
What surprised me is that UMA also handles extreme cases like CNT breaking. I am testing high-temperature combustion. So it's not just about small distortions—UMA might actually work as a super ReaxFF, we hope so.
June 13, 2025 at 1:55 AM
What surprised me is that UMA also handles extreme cases like CNT breaking. I am testing high-temperature combustion. So it's not just about small distortions—UMA might actually work as a super ReaxFF, we hope so.
#compchem First paper of the year in J. Phys. Chem. C:
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals.
Great work by Adam Lahouari and nice collaboration with Johannes Richardi. doi.org/10.1021/acs....
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals.
Great work by Adam Lahouari and nice collaboration with Johannes Richardi. doi.org/10.1021/acs....
January 10, 2024 at 10:57 AM
#compchem First paper of the year in J. Phys. Chem. C:
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals.
Great work by Adam Lahouari and nice collaboration with Johannes Richardi. doi.org/10.1021/acs....
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals.
Great work by Adam Lahouari and nice collaboration with Johannes Richardi. doi.org/10.1021/acs....
Explosive materials DNAN/DNB could be a safer alternative to traditional ones due to their stability. By analyzing how they break down at high temperatures, it was found that DNAN decomposes slightly less stably than DNB. Water, NO2, and H2 are the main byproducts formed during their breakdown.
Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.
Published in Journal of molecular modeling
doi.org
January 19, 2025 at 2:00 AM
Explosive materials DNAN/DNB could be a safer alternative to traditional ones due to their stability. By analyzing how they break down at high temperatures, it was found that DNAN decomposes slightly less stably than DNB. Water, NO2, and H2 are the main byproducts formed during their breakdown.
Arun Ravichandran, Michael Stein, Mert Sengul, Ying Hung, Tirthankar Dasgupta: Optimization of ReaxFF parameters for the $\mathrm{Mo-S}$ system using random optimization and coordinate search https://arxiv.org/abs/2609.12401 https://arxiv.org/pdf/2609.12401 https://arxiv.org/html/2609.12401
September 14, 2026 at 7:02 AM
Arun Ravichandran, Michael Stein, Mert Sengul, Ying Hung, Tirthankar Dasgupta: Optimization of ReaxFF parameters for the $\mathrm{Mo-S}$ system using random optimization and coordinate search https://arxiv.org/abs/2609.12401 https://arxiv.org/pdf/2609.12401 https://arxiv.org/html/2609.12401
Open Access UCL Research: Reaction mechanisms of coal gasification in supercritical water with CO₂ transport agent: A ReaxFF molecular dynamics study discovery.ucl.ac.uk/id/eprint/10...
Reaction mechanisms of coal gasification in supercritical water with CO₂ transport agent: A ReaxFF molecular dynamics study
-
UCL Discovery
UCL Discovery is UCL's open access repository, showcasing and providing access to UCL research outputs from all UCL disciplines.
discovery.ucl.ac.uk
August 18, 2026 at 10:55 AM
Open Access UCL Research: Reaction mechanisms of coal gasification in supercritical water with CO₂ transport agent: A ReaxFF molecular dynamics study discovery.ucl.ac.uk/id/eprint/10...
#PRKM
Reax-Lump automates extraction of 10-species lumped kinetics from ReaxFF MD simulations, reproducing polypropene pyrolysis with R2 of 0.956 and boosting classification accuracy to 97.7%.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0012
#PolymerPyrolysis #LumpedKinetics
Reax-Lump automates extraction of 10-species lumped kinetics from ReaxFF MD simulations, reproducing polypropene pyrolysis with R2 of 0.956 and boosting classification accuracy to 97.7%.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0012
#PolymerPyrolysis #LumpedKinetics
August 16, 2026 at 3:24 AM
#PRKM
Reax-Lump automates extraction of 10-species lumped kinetics from ReaxFF MD simulations, reproducing polypropene pyrolysis with R2 of 0.956 and boosting classification accuracy to 97.7%.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0012
#PolymerPyrolysis #LumpedKinetics
Reax-Lump automates extraction of 10-species lumped kinetics from ReaxFF MD simulations, reproducing polypropene pyrolysis with R2 of 0.956 and boosting classification accuracy to 97.7%.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0012
#PolymerPyrolysis #LumpedKinetics
#PRKM
ReaxFF simulations with flow tube experiments reveal D4 pyrolysis follows first-order kinetics at 81.3 kJ/mol, where methyl radical chain reactions dominate methane production.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0008
#Pyrolysis #ReaxFF #Silicones
ReaxFF simulations with flow tube experiments reveal D4 pyrolysis follows first-order kinetics at 81.3 kJ/mol, where methyl radical chain reactions dominate methane production.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0008
#Pyrolysis #ReaxFF #Silicones
July 18, 2026 at 4:28 AM
#PRKM
ReaxFF simulations with flow tube experiments reveal D4 pyrolysis follows first-order kinetics at 81.3 kJ/mol, where methyl radical chain reactions dominate methane production.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0008
#Pyrolysis #ReaxFF #Silicones
ReaxFF simulations with flow tube experiments reveal D4 pyrolysis follows first-order kinetics at 81.3 kJ/mol, where methyl radical chain reactions dominate methane production.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0008
#Pyrolysis #ReaxFF #Silicones
#PRKM
ReaxFF MD and a 41-species, 351-reaction kinetic model show NH2+NO->N2+H2O as the strongest ammonia combustion inhibitor, while NH2+HO2->H2NO+OH most promotes ignition delay times.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0006
#AmmoniaCombustion #ReaxFF #CleanFuel
ReaxFF MD and a 41-species, 351-reaction kinetic model show NH2+NO->N2+H2O as the strongest ammonia combustion inhibitor, while NH2+HO2->H2NO+OH most promotes ignition delay times.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0006
#AmmoniaCombustion #ReaxFF #CleanFuel
July 10, 2026 at 6:35 PM
#PRKM
ReaxFF MD and a 41-species, 351-reaction kinetic model show NH2+NO->N2+H2O as the strongest ammonia combustion inhibitor, while NH2+HO2->H2NO+OH most promotes ignition delay times.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0006
#AmmoniaCombustion #ReaxFF #CleanFuel
ReaxFF MD and a 41-species, 351-reaction kinetic model show NH2+NO->N2+H2O as the strongest ammonia combustion inhibitor, while NH2+HO2->H2NO+OH most promotes ignition delay times.
Details: https://www.maxapress.com/article/doi/10.48130/prkm-0026-0006
#AmmoniaCombustion #ReaxFF #CleanFuel
Comprehensive study on the pyrolysis characteristics of end-of-life photovoltaic module backsheet: Kinetic analysis, ReaxFF MD simulation and DFT calculation
（使用済み太陽光モジュール裏面の熱分解特性に関する包括的研究：速度論解析、ReaxFF分子動力学シミュレーション及び密度汎関数理論計算）
www.sciencedirect.com/science/arti...
（使用済み太陽光モジュール裏面の熱分解特性に関する包括的研究：速度論解析、ReaxFF分子動力学シミュレーション及び密度汎関数理論計算）
www.sciencedirect.com/science/arti...
Comprehensive study on the pyrolysis characteristics of end-of-life photovoltaic module backsheet: Kinetic analysis, ReaxFF MD simulation and DFT calculation
Comprehensive investigation of the pyrolysis of typical Tedlar-PET-Tedlar (TPT) backsheet was conducted under nitrogen, integrating macro-scale therma…
www.sciencedirect.com
September 6, 2025 at 4:16 AM
Comprehensive study on the pyrolysis characteristics of end-of-life photovoltaic module backsheet: Kinetic analysis, ReaxFF MD simulation and DFT calculation
（使用済み太陽光モジュール裏面の熱分解特性に関する包括的研究：速度論解析、ReaxFF分子動力学シミュレーション及び密度汎関数理論計算）
www.sciencedirect.com/science/arti...
（使用済み太陽光モジュール裏面の熱分解特性に関する包括的研究：速度論解析、ReaxFF分子動力学シミュレーション及び密度汎関数理論計算）
www.sciencedirect.com/science/arti...
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
https://arxiv.org/pdf/2605.01863
Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther, Adri C.T. van Duin, Bladimir Ramos-Alvarado.
https://arxiv.org/pdf/2605.01863
Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther, Adri C.T. van Duin, Bladimir Ramos-Alvarado.
https://arxiv.org/abs/2605.01863
arXiv abstract link
arxiv.org
May 5, 2026 at 4:31 AM
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
https://arxiv.org/pdf/2605.01863
Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther, Adri C.T. van Duin, Bladimir Ramos-Alvarado.
https://arxiv.org/pdf/2605.01863
Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther, Adri C.T. van Duin, Bladimir Ramos-Alvarado.
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
https://arxiv.org/pdf/2602.18712
Chad E. Junkermeier et al.
https://arxiv.org/pdf/2602.18712
Chad E. Junkermeier et al.
https://arxiv.org/abs/2602.18712
arXiv abstract link
arxiv.org
February 24, 2026 at 4:31 AM
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
https://arxiv.org/pdf/2602.18712
Chad E. Junkermeier et al.
https://arxiv.org/pdf/2602.18712
Chad E. Junkermeier et al.
Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a New ReaxFF Force Field for the CO/O/CO2 System
https://arxiv.org/pdf/2511.14965
Emdadul Haque Chowdhury, Masoud Aryanpour, Yun Kyung Shin, Bladimir Ramos-Alvarado, Matthias Ihme, Adri van Duin.
https://arxiv.org/pdf/2511.14965
Emdadul Haque Chowdhury, Masoud Aryanpour, Yun Kyung Shin, Bladimir Ramos-Alvarado, Matthias Ihme, Adri van Duin.
https://arxiv.org/abs/2511.14965
arXiv abstract link
arxiv.org
November 20, 2025 at 4:33 AM
Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a New ReaxFF Force Field for the CO/O/CO2 System
https://arxiv.org/pdf/2511.14965
Emdadul Haque Chowdhury, Masoud Aryanpour, Yun Kyung Shin, Bladimir Ramos-Alvarado, Matthias Ihme, Adri van Duin.
https://arxiv.org/pdf/2511.14965
Emdadul Haque Chowdhury, Masoud Aryanpour, Yun Kyung Shin, Bladimir Ramos-Alvarado, Matthias Ihme, Adri van Duin.
Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
https://arxiv.org/pdf/2505.20169
Luis F. V. Thomazini, Alexandre F. Fonseca.
https://arxiv.org/pdf/2505.20169
Luis F. V. Thomazini, Alexandre F. Fonseca.
https://arxiv.org/abs/2505.20169
arXiv abstract link
arxiv.org
May 27, 2025 at 4:32 AM
Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
https://arxiv.org/pdf/2505.20169
Luis F. V. Thomazini, Alexandre F. Fonseca.
https://arxiv.org/pdf/2505.20169
Luis F. V. Thomazini, Alexandre F. Fonseca.