| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Molecular dynamics insights into limited impact of nanoscale defects on lithocholic acid adsorption on graphene |
| Rui-Jian Yang(杨瑞建)1 and Zhi-Gang Shao(邵志刚)1,2,† |
1 Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, Guangzhou 510006, China;
2 Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou 510006, China |
|
|
|
|
Abstract Lithocholic acid (LCA), a bile acid metabolite with demonstrated lifespan-extension capabilities, holds considerable biomedical promise. The development of nano-enabled platforms, such as those based on two-dimensional (2D) materials, is crucial to empower its future applications in drug delivery and sensing. For fundamental mechanistic studies, graphene serves as an ideal model system owing to its structural simplicity and computational tractability, which allow for precise control and reliable simulation of its surface properties, such as through defect engineering. However, the adsorption behavior of LCA on graphene surfaces, particularly the mechanistic role of surface defects that are central to tailoring material properties, remains inadequately characterized. To elucidate the underlying physical principles governing this interaction, we employed molecular dynamics simulations to systematically compare LCA binding on ideal graphene (I-Gra) and a series of defective graphene (D-Gra) models with varying defect sizes and edge chemistries. Our results reveal that the binding free energy of LCA converges to a similar value across all surfaces, indicating a limited impact of nanoscale defects. Structural analysis shows that while hydrophilic defect edges form strong, localized hydrogen bonds with water, the overall architecture of the interfacial hydration layer remains largely preserved. This confinement of defect influence leads to minimal variation in the non-polar solvation free energy, the key thermodynamic term governing hydrophobic adsorption. Consequently, the adsorption strength exhibits remarkable robustness against the investigated defects. These findings elucidate a defect-insensitive adsorption mechanism, highlighting that the continuous hydrophobic graphene plane, not localized defect features, dominates the interaction. This insight provides a crucial theoretical foundation for predicting the performance of realistic, non-ideal graphene interfaces in LCA-related biomedical applications.
|
Received: 19 September 2025
Revised: 02 February 2026
Accepted manuscript online: 11 March 2026
|
|
PACS:
|
68.65.Pq
|
(Graphene films)
|
| |
68.43.-h
|
(Chemisorption/physisorption: adsorbates on surfaces)
|
| |
87.15.Aa
|
|
| |
68.08.Bc
|
(Wetting)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 52072132). |
Corresponding Authors:
Zhi-Gang Shao
E-mail: zgshao@scnu.edu.cn
|
Cite this article:
Rui-Jian Yang(杨瑞建) and Zhi-Gang Shao(邵志刚) Molecular dynamics insights into limited impact of nanoscale defects on lithocholic acid adsorption on graphene 2026 Chin. Phys. B 35 076803
|
[1] Li T, Ding N, Guo H Q, Hua R, Lin Z H, Tian H H, Yu Y, Fan D M, Yuan Z Y, Gonzalez F J and Wu Y 2024 Cell Host Microbe 32 191
[2] Sato Y, Atarashi K, Plichta D R, et al. 2021 Nature 599 458
[3] Li Y W, Gu F, Gu H T, Hu P, Liu H X and Cai D M 2022 Metabolites 12 659
[4] Chen S, Hu Z R, Tang J B, Zhu H P, Zheng Y H, Xiao J D, Xu Y H, Wang Y, Luo Y, Mo X Y, Wu Y L, Guo J W, Zhang Y L and Luo H H 2024 Commun. Biol. 7 465
[5] Su X M, Gao Y H and Yang R C 2023 Front. Immunol. 14 1127743
[6] Xu W, Kong Y Y, Zhang T, Gong Z H and Xiao W J 2023 J. Sci. Food Agric. 103 1283
[7] Qu Q, Chen Y, Wang Y, et al. 2025 Nature 643 201
[8] Qu Q, Chen Y, Wang Y, et al. 2025 Nature 643 192
[9] You R, Liu Y Q, Hao Y L, Han D D, Zhang Y L and You Z 2020 Adv. Mater. 32 1901981
[10] Olabi A G, Abdelkareem M A, Wilberforce T and Sayed E T 2021 Renewable Sustainable Energy Rev. 135 110026
[11] Sang M, Shin J, Kim K, Li B and Yu K J 2019 Nanomaterials 9 374
[12] Chen X K and Chen K Q 2020 J. Phys.: Condens. Matter 32 153002
[13] Korkmaz S and Kariper I A 2020 J. Energy Storage 27 101038
[14] Zhao H, Ding R H, Zhao X, Li Y W, Qu L L, Pei H, Yildirimer L, Wu Z W and Zhang W X 2017 Drug Discovery Today 22 1302
[15] Song S J, Shen H, Wang Y L, Chu X H, Xie J, Zhou N L and Shen J 2020 Colloids Surf. B 185 110596
[16] Luo S Y, Chen X, He Y H, Gu Y Q, Zhu C Z, Yang G H and Qu L L 2021 J. Mater. Chem. B 9 6129
[17] Yang K, Feng L Z and Liu Z 2016 Adv. Drug Delivery Rev. 105 228
[18] Song Y, Luo Y N, Zhu C Z, Li H, Du D and Lin Y H 2016 Biosens. Bioelectron. 76 195
[19] Wang S and Luo X 2025 ACS Omega 10 5593
[20] Maity T, Kumar Y, Deb A K S, Sheikh M A and Maiti P K 2025 Langmuir 41 13811
[21] Ma H S, Chen J G, Fang H P and Lei X L 2021 Chin. Phys. B 30 106806
[22] Bhatt M D, Kim H and Kim G 2022 RSC Adv. 12 21520
[23] Gao D, Li B Y, Yang Y M, Qu Y Y, Li Y Q, Zhao M W, Liu Y, Liu X D and Li W F 2021 J. Phys. Chem. B 125 2833
[24] López-Polin G, Gómez-Navarro C, Parente V, Guinea F, Katsnelson M I, Pérez-Murano F and Gómez-Herrero J 2015 Nat. Phys. 11 26
[25] Dong Y, Zhang S, Du X, Hong S, Zhao S N, Chen Y X, Chen X H and Song H H 2019 Adv. Funct. Mater. 29 1901127
[26] Liu L L, Qing M Q, Wang Y B and Chen S M 2015 J. Mater. Sci. Technol. 31 599
[27] Zhang Y, Jia L G, Chen Y Y and Wang Y L 2022 Chin. Phys. B 31 087301
[28] Wei S, Zou X Q, Tian J Y, Huang H, Guo W and Chen Z 2019 J. Am. Chem. Soc. 141 20335
[29] Panczyk T, Nieszporek J and Nieszporek K 2022 J. Phys. Chem. B 126 6671
[30] MohammadiMM, Bavi O and Jamali Y 2023 J. Mol. Graphics Modell. 122 108467
[31] Wang M H, Wang Q, Lu X, Wang K F, Fang L M, Ren F Z, Lu G M and Zhang H P 2017 J. Phys. Chem. B 121 7907
[32] Zhang B Q and Shao Z G 2023 Physica E 146 115547
[33] Zhang B W, Zhang B Q, Shao Z G and Wu X Q 2024 Chin. Phys. B 33 118102
[34] Zhang B W, Zhang B Q and Shao Z G 2024 Langmuir 40 22540
[35] Chen J, Xu E Z, Wei Y, Chen M H, Wei T and Zheng S Z 2022 Langmuir 38 10817
[36] Li B Y, Bell D R, Gu Z L, LiWF and Zhou R H 2019 Carbon 146 257
[37] Zuo G, Zhou X, Huang Q, Fang H P and Zhou R H 2011 J. Phys. Chem. C 115 23323
[38] Lu T and Chen F W 2012 J. Comput. Chem. 33 580
[39] Lu T 2024 J. Chem. Phys. 161 082503
[40] Liu Z Y, Lu T and Chen Q X 2020 Carbon 165 461
[41] Van der Spoel D, Lindahl E, Hess B, Groenhof G, Mark A E and Berendsen H J C 2005 J. Comput. Chem. 26 1701
[42] Lindorff-Larsen K, Piana S, Palmo K, Maragakis P, Klepeis J L, Dror R O and Shaw D E 2010 Proteins Struct. Funct. Bioinf. 78 1950
[43] Humphrey W, Dalke A and Schulten K 1996 J. Mol. Graphics 14 33
[44] Jorgensen W L, Chandrasekhar J, Madura J D, Impey R W and Klein M L 1983 J. Chem. Phys. 79 926
[45] Hess B, Bekker H, Berendsen H J and Fraaije J G 1997 J. Comput. Chem. 18 1463
[46] Essmann U, Perera L, Berkowitz M L, Darden T, Lee H and Pedersen L G 1995 J. Chem. Phys. 103 8577
[47] Darden T, York D and Pedersen L 1993 J. Chem. Phys. 98 10089
[48] Bussi G, Donadio D and ParrinelloM2007 J. Chem. Phys. 126 014101
[49] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A and Haak J R 1984 J. Chem. Phys. 81 3684
[50] Valdés-Tresanco M S, Valdés-Tresanco M E, Valiente P A and Moreno E 2021 J. Chem. Theory Comput. 17 6281 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
