start-ver=1.4
cd-journal=joma
no-vol=20
cd-vols=
no-issue=4
article-no=
start-page=261
end-page=265
dt-received=
dt-revised=
dt-accepted=
dt-pub-year=2022
dt-pub=20220806
dt-online=
en-article=
kn-article=
en-subject=
kn-subject=
en-title=
kn-title=First-principles Analysis of Stearic Acid Adsorption on Calcite (104) Surface
en-subtitle=
kn-subtitle=
en-abstract=
kn-abstract=Calcium carbonate nanoparticles are often surface-treated with organic compounds such as fatty acids. The activated calcium carbonates not only exhibit excellent application properties, but also can be applied as eco-friendly inorganic-organic hybrid materials. However, the microscopic adsorption structure of organic compounds on calcite surfaces is not yet well understood. In this study, we performed computational simulations based on density functional theory to investigate adsorption states of stearic acid (SA) on a calcite (104) surface. Based on the first-principles ionic relaxation and molecular dynamics simulations for several types of SA−SA and calcite−SA bonding models, a SA bilayer model on the calcite (104) surface is predicted to be a possible stable structure. The proposed structure model is well consistent with the experimentally predicted adsorption mechanism of SA on the calcite (104) surface.
en-copyright=
kn-copyright=

en-aut-name=MachidaNarumi
en-aut-sei=Machida
en-aut-mei=Narumi
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=1
ORCID=

en-aut-name=MisawaMasaaki
en-aut-sei=Misawa
en-aut-mei=Masaaki
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=2
ORCID=

en-aut-name=KezukaYuki
en-aut-sei=Kezuka
en-aut-mei=Yuki
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=3
ORCID=

en-aut-name=TsurutaKenji
en-aut-sei=Tsuruta
en-aut-mei=Kenji
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=4
ORCID=

affil-num=1
en-affil=Graduate School of Natural Science and Technology, Okayama University
kn-affil=

affil-num=2
en-affil=Faculty of Natural Science and Technology, Okayama University
kn-affil=

affil-num=3
en-affil=Shiraishi Central Laboratories Co., Ltd.
kn-affil=

affil-num=4
en-affil=Faculty of Natural Science and Technology, Okayama University
kn-affil=
en-keyword=Calcite
kn-keyword=Calcite
en-keyword=Stearic acid
kn-keyword=Stearic acid
en-keyword=Surface adsorption
kn-keyword=Surface adsorption
en-keyword=Density functional calculation
kn-keyword=Density functional calculation
en-keyword=Molecular dynamics
kn-keyword=Molecular dynamics
END