Mechanochemistry of phosphate esters confined between sliding iron surfaces

Thermal Decomposition of Tricresyl Phosphate on Ferrous Surfaces

(2021) Arash Khajeh et al.   Journal of Physical Chemistry C

Physical Origin of the Mechanochemical Coupling at Interfaces

(2021) Zhuohan Li et al.   PHYSICAL REVIEW LETTERS

The many flavours of mechanochemistry and its plausible conceptual underpinnings

(2021) Robert T. O’Neill et al.   Nature Reviews Chemistry

Mechanochemistry of Zinc Dialkyldithiophosphate on Steel Surfaces under Elastohydrodynamic Lubrication Conditions

(2020) Jie Zhang et al.   ACS Applied Materials & Interfaces

Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces

(2020) James P. Ewen et al.   Journal of Physical Chemistry C

Tribofilm Formation, Friction and Wear-Reducing Properties of Some Phosphorus-Containing Antiwear Additives

(2020) Juli Felicio Luiz et al.   TRIBOLOGY LETTERS

Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations

(2020) Seiji Kajita et al.   Communications Physics

ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording

(2020) Xingyu Chen et al.   Journal of Physical Chemistry C

Mechanochemistry for ammonia synthesis under mild conditions

(2020) Gao-Feng Han et al.   Nature Nanotechnology

Mechano-chemical decomposition of organic friction modifiers with multiple reactive centres induces superlubricity of ta-C

(2019) Takuya Kuwahara et al.   Nature Communications

Formation and Nature of Carbon-Containing Tribofilms

(2019) Hongxing Wu et al.   ACS Applied Materials & Interfaces

Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations

(2019) Arash Khajeh et al.   Journal of Physical Chemistry C

Insights into tribology from in situ nanoscale experiments

(2019) Tevis D.B. Jacobs et al.   MRS BULLETIN

Heat-, Load-, and Shear-Driven Reactions of Di-tert-butyl Disulfide on Fe(100)

(2019) Karen Mohammadtabar et al.   Journal of Physical Chemistry C

Quantum Mechanics/Molecular Mechanics (QM/MM) applied to tribology: Real-time monitoring of tribochemical reactions of water at graphene edges

(2019) Paolo Restuccia et al.   COMPUTATIONAL MATERIALS SCIENCE

Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear

(2018) Arash Khajeh et al.   LANGMUIR

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

(2018) J. P. Ewen et al.   Friction

Stress-augmented thermal activation: Tribology feels the force

(2018) Hugh Spikes   Friction

Adsorption of Surfactants on α-Fe2O3(0001): A Density Functional Theory Study

(2018) Chiara Gattinoni et al.   Journal of Physical Chemistry C

Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations

(2018) Liam S. Morrissey et al.   MOLECULAR SIMULATION

Single-asperity study of the reaction kinetics of P-based triboreactive films

(2018) Abdel Dorgham et al.   TRIBOLOGY INTERNATIONAL

First principles study of organophosphorus additives in boundary lubrication conditions: Effects of hydrocarbon chain length

(2017) S. Loehlé et al.   Lubrication Science

Temperature dependence of activation volume on Cu content of ultra-low carbon steel

(2017) Masaki Tanaka et al.   PHILOSOPHICAL MAGAZINE

Experimentally realized mechanochemistry distinct from force-accelerated scission of loaded bonds

(2017) Sergey Akbulatov et al.   SCIENCE

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

(2016) Bin Jiang et al.   CHEMICAL SOCIETY REVIEWS

On the Mechanism of ZDDP Antiwear Film Formation

(2016) Jie Zhang et al.   TRIBOLOGY LETTERS

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

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

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

(2015) Da-Chuan Yue et al.   LANGMUIR

Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field

(2015) C C W Verlackt et al.   NEW JOURNAL OF PHYSICS

Mechanisms of antiwear tribofilm growth revealed in situ by single-asperity sliding contacts

(2015) N. N. Gosvami et al.   SCIENCE

Understanding catalysis

(2014) Emil Roduner   CHEMICAL SOCIETY REVIEWS

Boundary-controlled barostats for slab geometries in molecular dynamics simulations

(2014) C. Gattinoni et al.   PHYSICAL REVIEW E

Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics

(2013) Xin Yong et al.   JOURNAL OF CHEMICAL PHYSICS

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

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

On the Derjaguin Offset in Boundary-Lubricated Nanotribological Systems

(2013) Stefan J. Eder et al.   LANGMUIR

Equilibrium and nonequilibrium molecular dynamics simulations of thermal conductance at solid-gas interfaces

(2013) Zhi Liang et al.   PHYSICAL REVIEW E

Tribology and energy efficiency: from molecules to lubricated contacts to complete machines

(2012) Robert Ian Taylor   FARADAY DISCUSSIONS

Computational aspects of many-body potentials

(2012) Steven J. Plimpton et al.   MRS BULLETIN

Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

(2012) Chenyu Zou et al.   TOPICS IN CATALYSIS

Tribochemistry of Aldehydes Sheared between (0001) Surfaces of α-Alumina from First-Principles Molecular Dynamics

(2011) Sarah M. Haw et al.   Journal of Physical Chemistry C

The Entropic and Enthalpic Contributions to Force-Dependent Dissociation Kinetics of the Pyrophosphate Bond

(2011) Matthew Hermes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

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

The mathematical origins of the kinetic compensation effect: 1. the effect of random experimental errors

(2011) Patrick J. Barrie   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling

(2010) T Bucko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

3V: cavity, channel and cleft volume calculator and extractor

(2010) N. R. Voss et al.   NUCLEIC ACIDS RESEARCH

On the Application of Transition State Theory to Atomic-Scale Wear

(2010) Tevis D. B. Jacobs et al.   TRIBOLOGY LETTERS

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

Low- and zero-sulphated ash, phosphorus and sulphur anti-wear additives for engine oils

(2008) Hugh Spikes   Lubrication Science