Cover Image

Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS$_2$

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Mohammadtabar, Karen, Guerrero, Enrique, Garcia, Sergio Romero, Shin, Yun Kyung, van Duin, Adri C. T., Strubbe, David A., Martini, Ashlie
Format:	Preprint
Published:	2023
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
by: Chowdhury, Emdadul Haque, et al.
Published: (2025)

Suitability of ReaxFF potential for MD modelling of lithium across low and high temperatures
by: Krstic, Predrag S., et al.
Published: (2025)

Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
by: Hossain, Md Jamil, et al.
Published: (2023)

Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigation
by: Munshi, Md Adnan Mahathir, et al.
Published: (2026)

A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway
by: Junkermeier, Chad E., et al.
Published: (2026)

ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and Nanocrystals
by: Lahouari, Adam, et al.
Published: (2023)

Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
by: Faiyad, Abrar, et al.
Published: (2025)

A ReaxFF Potential for Modeling Organic Matter Degradation with Oxybromine Oxidants
by: Jaewoong Hur, et al.
Published: (2024)

Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol
by: De Angelis, Paolo, et al.
Published: (2023)

Experimental and ReaxFF‐MD Insights Into the Suppression Mechanism of Melamine Cyanurate on Aluminum Dust Explosion
by: Xiaoye Geng, et al.
Published: (2026)

Multi‐Stage Decomposition Mechanism of Polycarbosilane During Pyrolysis by a ReaxFF Molecular Dynamics Study
by: Pengfei Zhang, et al.
Published: (2026)

A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK Salts
by: Arkoub, Hamdy, et al.
Published: (2023)

Impact of Ethanol and Methanol on NOx Emissions in Ammonia-Methane Combustion: ReaxFF Simulations and ML-Based Extrapolation
by: Shateri, Amirali, et al.
Published: (2025)

The Anti‐Friction Mechanism of Si‐ DLC Films by Water Molecules: A ReaxFF Molecular Dynamics Study
by: Faye Feng, et al.
Published: (2026)

Panoply of Ni-Doping-Induced Reconstructions, Electronic Phases, and Ferroelectricity in 1T-MoS$_2$
by: Karkee, Rijan, et al.
Published: (2021)

Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
by: Winetrout, Jordan J., et al.
Published: (2021)

Computational Design of Low-Volatility Lubricants for Space Using Interpretable Machine Learning
by: Miliate, Daniel, et al.
Published: (2025)

Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
by: Pols, Mike, et al.
Published: (2023)

Surface Orientation-dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt
by: Arkoub, Hamdy, et al.
Published: (2025)

Hydrodesulfurization of Thiophene over Ni‐Doped MoS 2 ‐Supported Mesoporous Silica
by: Joël Aguesse, et al.
Published: (2025)

What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI$_{3}$
by: Pols, Mike, et al.
Published: (2022)

Development of Self‐Doped Monolayered 2D MoS2 for Enhanced Photoresponsivity
by: Sagar Mallick, et al.
Published: (2024)

Doping effect on thermoelectric properties of MoS$_2$
by: Guo, Huaihong, et al.
Published: (2012)

LTAU-FF: Loss Trajectory Analysis for Uncertainty in Atomistic Force Fields
by: Vita, Joshua A., et al.
Published: (2024)

CHIPS-FF: Evaluating Universal Machine Learning Force Fields for Material Properties
by: Wines, Daniel, et al.
Published: (2024)

Mo Atom Rearrangement Drives Layer-Dependent Reactivity in Two-Dimensional MoS2
by: Wang, Zifan, et al.
Published: (2025)

Unveiling How Atomic Defects and Force Fields Influence Friction in 2D MoS2 Surfaces
by: Bharat Bhushan Sharma
Published: (2026)

Built‐In Electric Field in MoS 2 /NiMoO 4 Heterojunction Modulates Ni 2+ /Ni 3+ Cycling to Optimize the Urea Oxidation Reaction Pathway
by: Qinhua Xu, et al.
Published: (2026)

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
by: Hanslin, Sander Ø., et al.
Published: (2024)

Simulation Study for Nb‐Doped MoS2${\rm MoS}_2$ Layer in CZTS‐Based Solar Cells: Assessment of Challenges
by: Santu Mazumder, et al.
Published: (2024)

Crystallizing spacetime: a fundamentally classical framework for quantum gravity
by: Strubbe, Filip
Published: (2025)

Influence of Rhenium Concentration on Charge Doping and Defect Formation in MoS2
by: Munson, Kyle T., et al.
Published: (2023)

DIV-FF: Dynamic Image-Video Feature Fields For Environment Understanding in Egocentric Videos
by: Mur-Labadia, Lorenzo, et al.
Published: (2025)

Local Surface Potential Modification of Few‐Layer MoS 2 Via Optical Soldering Induced n‐Doping Process
by: Daeho Kim, et al.
Published: (2025)

Imaging the Quantum Capacitance of Strained MoS2 Monolayers by Electrostatic Force Microscopy
by: Di Giorgio, Cinzia, et al.
Published: (2023)

Controlled Sixfold Symmetric Exfoliation of Oriented MoS2 Monolayers by Coulomb Force
by: Sheng Liu, et al.
Published: (2024)

Evaluation of Strain and Charge‐Transfer Doping in Wet‐Polymeric Transferred Monolayer MoS 2 : Implications for Field Effect Transistors
by: Choudhury Abinash Bhuyan, et al.
Published: (2026)

Doping and Phase Engineering Enhanced Ru‐Doped 1T‐MoS2 Electrocatalyst for Industrial Hydrogen Evolution
by: Huanping Li, et al.
Published: (2025)

Seed Layer Engineering for Effective Charge Transfer Doping of MoS$_2$ Transistors
by: Sharma, Sahej, et al.
Published: (2026)

Tunable Spintronic Structure of Monolayer and Bilayer MoS 2 Doped With Iron Atom
by: Kangqiang Yin, et al.
Published: (2025)