Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a first-principles study

Irina Yu. Grubova; Maria A. Surmeneva; Roman A. Surmenev; Erik C. Neyts

doi:10.1039/d0ra06006b

Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a first-principles study

RSC Advances ◽

10.1039/d0ra06006b ◽

2020 ◽

Vol 10 (62) ◽

pp. 37800-37805

Author(s):

Irina Yu. Grubova ◽

Maria A. Surmeneva ◽

Roman A. Surmenev ◽

Erik C. Neyts

Keyword(s):

Adhesion Strength ◽

Significant Role ◽

First Principles ◽

Bonding Strength ◽

Van Der Waals ◽

Molecular Simulations ◽

Van Der Waals Interactions ◽

Hydroxyapatite Coating ◽

Dispersion Interactions ◽

First Principles Study

Dispersion interactions play a significant role in altering the bonding strength of the hydroxyapatite coating to the substrate, and such interactions is critical in molecular simulations.

Download Full-text

First-principles study of van der Waals interactions in MoS2and MoO3

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/26/30/305502 ◽

2014 ◽

Vol 26 (30) ◽

pp. 305502 ◽

Cited By ~ 31

Author(s):

H Peelaers ◽

C G Van de Walle

Keyword(s):

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

First Principles Study

Download Full-text

Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study

Physical Review B ◽

10.1103/physrevb.78.045411 ◽

2008 ◽

Vol 78 (4) ◽

Cited By ~ 49

Author(s):

N. Atodiresei ◽

V. Caciuc ◽

J.-H. Franke ◽

S. Blügel

Keyword(s):

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Bonding Mechanism ◽

First Principles Study

Download Full-text

Hydrocarbon Adsorption on Carbonate Mineral Surfaces: A First-Principles Study with van der Waals Interactions

The Journal of Physical Chemistry C ◽

10.1021/jp306040n ◽

2012 ◽

Vol 116 (46) ◽

pp. 24538-24548 ◽

Cited By ~ 18

Author(s):

Vagner A. Rigo ◽

Cigdem O. Metin ◽

Quoc P. Nguyen ◽

Caetano R. Miranda

Keyword(s):

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Carbonate Mineral ◽

Mineral Surfaces ◽

Hydrocarbon Adsorption ◽

First Principles Study

Download Full-text

First-principles study of van der Waals interactions and lattice mismatch atMoS2/metalinterfaces

Physical Review B ◽

10.1103/physrevb.93.085304 ◽

2016 ◽

Vol 93 (8) ◽

Cited By ~ 57

Author(s):

Mojtaba Farmanbar ◽

Geert Brocks

Keyword(s):

First Principles ◽

Lattice Mismatch ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

First Principles Study

Download Full-text

Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: A first-principles study of adsorption of carboxylic acids on the Zn–ZnO(0001) surface

Catalysis Today ◽

10.1016/j.cattod.2011.06.007 ◽

2011 ◽

Vol 177 (1) ◽

pp. 39-49 ◽

Cited By ~ 26

Author(s):

M.M. Islam ◽

B. Diawara ◽

P. Marcus ◽

D. Costa

Keyword(s):

Carboxylic Acids ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Covalent Bonds ◽

First Principles Study

Download Full-text

Adjustable electronic and optical properties of BlueP/MoS2 van der Waals heterostructure by external strain: a first-principles study

Nanotechnology ◽

10.1088/1361-6528/ab978b ◽

2020 ◽

Vol 31 (37) ◽

pp. 375706 ◽

Cited By ~ 1

Author(s):

Fei Yang ◽

Junnan Han ◽

Le Zhang ◽

Xianhong Tang ◽

Zhenguo Zhuo ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Van Der Waals Heterostructure ◽

External Strain

Download Full-text

Vacancy-mediated effects for simultaneously enhancing the Cu/graphene/Al interfacial bonding strength and thermal conductance: a first-principles study

Journal of Materials Science ◽

10.1007/s10853-020-05624-0 ◽

2021 ◽

Vol 56 (9) ◽

pp. 5697-5707

Author(s):

Pei Liu ◽

Jingpei Xie ◽

Ruiyao Hei ◽

Aiqin Wang ◽

Douqin Ma ◽

...

Keyword(s):

First Principles ◽

Bonding Strength ◽

Thermal Conductance ◽

Interfacial Bonding ◽

First Principles Study ◽

Mediated Effects ◽

Interfacial Bonding Strength

Download Full-text

Optoelectronic properties of van der Waals stacked homo- and hetero-bilayers of tin-monochalcogenides: A first-principles study

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101083 ◽

2021 ◽

pp. 101083

Author(s):

Bakhtiar Ul Haq

Keyword(s):

First Principles ◽

Van Der Waals ◽

Optoelectronic Properties ◽

First Principles Study

Download Full-text

First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c01140 ◽

2021 ◽

pp. 6000-6006

Author(s):

Sung Jun Hong ◽

Hoje Chun ◽

Jehyun Lee ◽

Byung-Hyun Kim ◽

Min Ho Seo ◽

...

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Crystalline Polymers

Download Full-text

First-principles study on photoelectric and transport properties of CsXBr3 (X = Ge, Sn) and blue phosphorus van der Waals heterojunctions

Journal of Applied Physics ◽

10.1063/5.0036217 ◽

2021 ◽

Vol 129 (3) ◽

pp. 035302

Author(s):

Mengli Yao ◽

Xiaojiao Zhang ◽

Tian Wu ◽

Biao Liu ◽

Mingjun Li ◽

...

Keyword(s):

Transport Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Study

Download Full-text