Papers (Peer-reviewed)

[19] Surface Depassivation via B-O Dative Bonds Affects the Friction Performance of B-Doped Carbon Coatings 

Stefan Peeters, Takuya Kuwahara, Fabian Härtwig, Stefan Makowski, Volker Weihnacht, Andres Fabian Lasagni, Michael Moseler, Gianpietro Moras

ACS Applied Materials & Interfaces 16, 18112-18123 (2024).

[18]  Superlubricity of Silicon-Based Ceramics Sliding against Hydrogenated Amorphous Carbon in Ultrahigh Vacuum: Mechanisms of Transfer Film Formation 

Takuya Kuwahara, Yun Long, Aslihan Sayilan, Thomas Reichanbach, Jean Michel Martin, Maria-Isabel De Barros Bouchet, Michael Moseler, Gianpietro Moras

ACS Applied Materials & Interfaces 16, 8032-8044 (2024).

[17] Formation of Intermittent Covalent Bonds at High Contact Pressure Limits Superlow Friction on Epitaxial Graphene

Bartosz Szczefanowicz*, Takuya Kuwahara*, Tobin Filleter, Andreas Klemenz, Leonhard Mayrhofer, Roland Bennewitz, Michael Moseler

Physical Review Research 5, L012049 (2023).

*contributed equally

[16] Superlow Friction of a-C:H Coatings in Vacuum: Passivation Regimes and Structural Characterization of the Sliding Interfaces

Takuya Kuwahara, Yun Long, Maria-Isabel De Barros Bouchet, Jean Michel Martin, Gianpietro Moras, Michael Moseler

Coatings 11, 1069 (2021).

[15] Interplay of Mechanics and Chemistry Governs Wear of Diamond-like Carbon Coatings Interacting with ZDDP-Additivated Lubricants

Valentin Salinas Ruiz*, Takuya Kuwahara*, Jules Galipaud, Karine Masenelli-Varlot , Mohamed Ben Hassine , Christophe Héau, Melissa Stoll, Leonhard Mayrhofer, Gianpietro Moras, Jean Michel Martin , Michael Moseler, Maria Isabel De Barros Bouchet 

Nature Communications 12, 4550 (2021).

*contributed equally

Press Release from Fraunhofer IWM

[14] Rotational Dynamics of Water at Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations

Yuji Higuchi, Yuta Asano, Takuya Kuwahara, and Mafumi Hishida

Langmuir 37, 5329-5338 (2021).

[13] In situ Synthesis of Graphene Nitride Nanolayers on Glycerol-Lubricated Si3N4 for Superlubricity Applications

Yun Long*, Takuya Kuwahara*, Maria-Isabel De Barros Bouchet, Andjelka Ristic, Nicole Dörr, Ton Lubrecht, Laurent Dupuy, Gianpietro Moras, Jean Michel Martin, and Michael Moseler

ACS Applied Nano Materials 4, 2721-2732 (2021).

*contributed equally

Selected as a Supplementary Cover

[12] Steric Effects Control Dry Friction of H- and F-Terminated Carbon Surfaces

Thomas Reichenbach, Leonhard Mayrhofer, Takuya Kuwahara, Michael Moseler, and Gianpietro Moras

ACS Applied Materials & Interfaces 12, 8805-8816 (2020).

Press Release from Fraunhofer IWM

[11] Mechano-Chemical Decomposition of Organic Friction Modifiers with Multiple Reactive Centres Induces Superlubricty of ta-C

Takuya Kuwahara, Pedro A. Romero, Stefan Makowski, Volker Weihnacht, Gianpietro Moras, and Michael Moseler

Nature Communications 10, 151 (2019).

Featured in a Nature Communications themed Collection "Computation and Machine Learning for Chemistry"

Featured in Tribology & Lubrication Technology, pp. 62-63, Feb. 2019: Cutting Edge "Bifunctional lubricants bridge the gap" by W. T. Tysoe and N. D. Spencer.

Press Release from Fraunhofer IWM

Press Release from Fraunhofer IWS

[10] Role of Oxygen Functional Groups in the Friction of Water-Lubricated Low-Index Diamond Surfaces

Takuya Kuwahara, Gianpietro Moras, and Michael Moseler

Physical Review Materials 2, 073606 (2018).

[9] Friction Regimes of Water-Lubricated Diamond (111): Role of Interfacial Ether Groups and Tribo-Induced Aromatic Surface Reconstructions

Takuya Kuwahara, Gianpietro Moras, and Michael Moseler

Physical Review Letters 119, 096101 (2017).

Press Release

[8] Atomistic Mechanisms of Chemical Mechanical Polishing of Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Kentaro Kawaguchi, Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

ACS Applied Materials & Interfaces 8, 11830-11841 (2016).

[7] Tight-Binding Quantum Chemical Molecular Dynamics Simulations for the Elucidation of Chemical Reaction Dynamics in SiC Etching with SF6/O2 Plasma

Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

Physical Chemistry Chemical Physics 18, 7808-7819 (2016).

[6] Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

The Journal of Physical Chemistry C 120, 2615-2627 (2016).

[5] The Reason Why Thin-Film Silicon Grows Layer by Layer in Plasma-Enhanced Chemical Vapor Deposition

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

Scientific Reports 5, 9052 (2015).

[4] Tight-Binding Quantum Chemical Molecular Dynamics Simulations of Mechanisms of SiO2 Etching Processes for CF2 and CF3 Radicals

Hiroshi Ito, Takuya Kuwahara, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, and Momoji Kubo

The Journal of Physical Chemistry C 118, 21580-21588 (2014).

[3] Different Crystal Growth Mechanisms of Si(001)-(2x1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Takuya Kuwahara, Hiroshi Ito, Kentaro Kawaguchi, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

The Journal of Physical Chemistry C 117, 15602-15614 (2013).

[2] Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, Seiji Samukawa, and Momoji Kubo

The Japanese Journal of Applied Physics 52, 026502 (2013).

[1] Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes

Takuya Kuwahara, Hiroshi Ito, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

The Journal of Physical Chemistry C 116, 12525-12531 (2012).

Book chapter

[1] Hiroshi Ito, Takuya Kuwahara, Yuji Higuchi, Nobuki Ozawa, and Momoji Kubo

A chapter in "Handbook of Surface and Interface Technology", pp.344-353, NTS Inc., Tokyo, 2016.

Articles

[3] Takuya Kuwahara, Thomas Reichenbach, Gianpietro Moras, and Michael Moseler

"Atomistic Tribology Simulations of Hard Carbon Coatings"

Journal of Japanese Society of Tribologists, Japanese Society of Tribologists, in press.

[2] Takuya Kuwahara

Ensemble, The Molecular Simulation Society of Japan, vol. 19, no. 4, pp. 285-288, 2017. (in Japanese)

[1] Takuya Kuwahara and Michael Moseler

Fraunhofer IWM Anuual Reports 2017, pp. 30-31, 2018. (in German)