Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

(2020) Seung Ho Hahn et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Study on chemical effects of H2O2 and glycine in the Copper CMP process using ReaxFF MD

(2020) Xiaoguang Guo et al.   APPLIED SURFACE SCIENCE

Insight into the mechanism of low friction and wear during the chemical mechanical polishing process of diamond: A reactive molecular dynamics simulation

(2020) Song Yuan et al.   TRIBOLOGY INTERNATIONAL

Diamond nanoscale surface processing and tribochemical wear mechanism

(2019) Song Yuan et al.   DIAMOND AND RELATED MATERIALS

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Surface Silanol Groups on Friction and Wear between Amorphous Silica Surfaces

(2019) Ming Wang et al.   LANGMUIR

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

(2019) Jiadeng Zhu et al.   ACS Applied Materials & Interfaces

Identifying Adhesion Properties at Si/Polymer Interfaces with ReaxFF

(2019) Manav Bhati et al.   Journal of Physical Chemistry C

Effect of surface hydroxylation on ultra-precision machining of quartz glass

(2019) Xiaoguang Guo et al.   APPLIED SURFACE SCIENCE

Sub-nanoscale polishing of single crystal diamond(100) and the chemical behavior of nanoparticles during the polishing process

(2019) Song Yuan et al.   DIAMOND AND RELATED MATERIALS

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

(2019) Qian Mao et al.   CARBON

Surface damage of single-crystal diamond (100) processed based on a sol-gel polishing tool

(2018) Yingchao Lin et al.   DIAMOND AND RELATED MATERIALS

Atomistic mechanisms of Cu CMP in aqueous H2O2: Molecular dynamics simulations using ReaxFF reactive force field

(2018) Xiaoguang Guo et al.   COMPUTATIONAL MATERIALS SCIENCE

Mechanism of contact pressure-induced friction at the amorphous carbon/alpha olefin interface

(2018) Xiaowei Li et al.   npj Computational Materials

Mechanism of material removal during nanofinishing of aluminium in aqueous KOH: A reactive molecular dynamics simulation study

(2018) Prabhat Ranjan et al.   COMPUTATIONAL MATERIALS SCIENCE

Insights on low-friction mechanism of amorphous carbon films from reactive molecular dynamics study

(2018) Xiaowei Li et al.   TRIBOLOGY INTERNATIONAL

Atomistic mechanisms of chemical mechanical polishing of diamond (1 0 0) in aqueous H2O2/pure H2O: Molecular dynamics simulations using reactive force field (ReaxFF)

(2018) Xiaoguang Guo et al.   COMPUTATIONAL MATERIALS SCIENCE

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions

(2017) Chowdhury Ashraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interface Strain Induced Hydrophobic Facet Suppression in Cellulose Nanocomposite Embedded with Highly Oxidized Monolayer Graphene Oxide

(2017) Qian Mao et al.   Advanced Materials Interfaces

Activation and mechanochemical breaking of C–C bonds initiate wear of diamond (110) surfaces in contact with silica

(2016) Anke Peguiron et al.   CARBON

Atomistic origins of material removal rate anisotropy in mechanical polishing of diamond crystal

(2016) W.J. Zong et al.   CARBON

Development of an Ultra-finishing technique for single-crystal diamond substrate utilizing an iron tool in H2O2 solution

(2016) Akihisa Kubota et al.   DIAMOND AND RELATED MATERIALS

Improvement of material removal rate of single-crystal diamond by polishing using H2O2 solution

(2016) Akihisa Kubota et al.   DIAMOND AND RELATED MATERIALS

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Wear process of single crystal diamond affected by sliding velocity and contact pressure in mechanical polishing

(2015) Ning Yang et al.   DIAMOND AND RELATED MATERIALS

Two-step polishing technique for single crystal diamond (100) substrate utilizing a chemical reaction with iron plate

(2015) Akihisa Kubota et al.   DIAMOND AND RELATED MATERIALS

ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane

(2015) Weiwei Zhang et al.   Journal of Physical Chemistry C

Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study

(2015) Da-Chuan Yue et al.   LANGMUIR

Silica based polishing of {100} and {111} single crystal diamond

(2014) Evan L H Thomas et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Chemical mechanical polishing of thin film diamond

(2013) Evan L.H. Thomas et al.   CARBON

Chemical Mechanical Polishing Slurries for Chemically Vapor-Deposited Diamond Films

(2013) Zewei Yuan et al.   JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING-TRANSACTIONS OF THE ASME

Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study

(2013) Da-Chuan Yue et al.   Journal of Physical Chemistry C

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

(2013) Susanna Monti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactive Molecular Dynamics Study of Chloride Ion Interaction with Copper Oxide Surfaces in Aqueous Media

(2012) Byoungseon Jeon et al.   ACS Applied Materials & Interfaces

Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method

(2012) Chenyu Zou et al.   JOM

Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field

(2012) O. Assowe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

(2012) Xue-Min Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbonization in Polyacrylonitrile (PAN) Based Carbon Fibers Studied by ReaxFF Molecular Dynamics Simulations

(2012) Biswajit Saha et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Extreme dielectric strength in boron doped homoepitaxial diamond

(2010) Pierre-Nicolas Volpe et al.   APPLIED PHYSICS LETTERS

Anisotropic mechanical amorphization drives wear in diamond

(2010) Lars Pastewka et al.   NATURE MATERIALS

High breakdown voltage Schottky diodes synthesized on p-type CVD diamond layer

(2010) Pierre-Nicolas Volpe et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

General formulation of pressure and stress tensor for arbitrary many-body interaction potentials under periodic boundary conditions

(2009) Aidan P. Thompson et al.   JOURNAL OF CHEMICAL PHYSICS

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A