A Review of Influencing Parameters on Interfacial Properties in Rock–CO2–Brine Systems: Molecular Dynamic Perspective

Muhammad Jawad Khan; Syed Mohammad Mahmood; Mian Umer Shafiq; Syahrir Ridha; Numair Ahmed Siddiqui; Fahd Saeed Alakbari

doi:10.1007/978-981-95-0716-0_25

A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems: Molecular Dynamic Perspective

Muhammad Jawad Khan^*
, Syed Mohammad Mahmood
, Mian Umer Shafiq
, Syahrir Ridha
, Numair Ahmed Siddiqui
, Fahd Saeed Alakbari

^*Corresponding author for this work

Interdisciplinary Research Center for Hydrogen Technologies and Carbon Management

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

Injecting CO₂ into geological formations is an emerging method for enhancing geo-storage security. The effectiveness of such projects heavily relies on understanding rock wettability and interfacial interactions, which influence capillary pressure and, consequently, caprock integrity (structural trapping) and residual trapping processes. This review focuses on the CO₂–brine–rock wettability and interfacial tension under varying temperature, pressure, and salinity conditions, using both experimental techniques and Molecular Dynamics (MD) simulations. Comparison with experimental data from the literature reveals correlations between contact angles and parameters such as pressure and salinity, with a general trend of decreasing contact angles with increasing temperature. However, inconsistencies in temperature-dependent behavior across datasets were observed. MD simulations provide a promising route for reconciling discrepancies between experimental measurements, particularly regarding contact angles, and enhancing fluid-rock interaction insights.

Original language	English
Title of host publication	Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024
Editors	Numair Ahmed Siddiqui, Berihun Mamo Negash, Khaled Abdalla Elraies, Syahrir Ridha, Khairul Arifin Mohd Noh
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	351-361
Number of pages	11
ISBN (Print)	9789819507153
DOIs	https://doi.org/10.1007/978-981-95-0716-0_25
State	Published - 2026
Event	8th International Conference on Subsurface Technology, ICSsT 2024 - Kota Kinabalu, Malaysia Duration: 10 Sep 2024 → 11 Sep 2024

Publication series

Name	Lecture Notes in Civil Engineering
Volume	728 LNCE
ISSN (Print)	2366-2557
ISSN (Electronic)	2366-2565

Conference

Conference	8th International Conference on Subsurface Technology, ICSsT 2024
Country/Territory	Malaysia
City	Kota Kinabalu
Period	10/09/24 → 11/09/24

Bibliographical note

Publisher Copyright:
© Institute of Technology PETRONAS Sdn Bhd (Universiti Teknologi PETRONAS) 2026.

Keywords

Carbon geological sequestration
Contact angle
Interfacial tension
Rock wettability
Structural trapping

ASJC Scopus subject areas

Civil and Structural Engineering

Access to Document

10.1007/978-981-95-0716-0_25

Cite this

Khan, M. J., Mahmood, S. M., Shafiq, M. U., Ridha, S., Siddiqui, N. A., & Alakbari, F. S. (2026). A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems: Molecular Dynamic Perspective. In N. A. Siddiqui, B. M. Negash, K. A. Elraies, S. Ridha, & K. A. Mohd Noh (Eds.), Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024 (pp. 351-361). (Lecture Notes in Civil Engineering; Vol. 728 LNCE). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-981-95-0716-0_25

Khan, Muhammad Jawad ; Mahmood, Syed Mohammad ; Shafiq, Mian Umer et al. / A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems : Molecular Dynamic Perspective. Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024. editor / Numair Ahmed Siddiqui ; Berihun Mamo Negash ; Khaled Abdalla Elraies ; Syahrir Ridha ; Khairul Arifin Mohd Noh. Springer Science and Business Media Deutschland GmbH, 2026. pp. 351-361 (Lecture Notes in Civil Engineering).

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title = "A Review of Influencing Parameters on Interfacial Properties in Rock–CO2–Brine Systems: Molecular Dynamic Perspective",

abstract = "Injecting CO2 into geological formations is an emerging method for enhancing geo-storage security. The effectiveness of such projects heavily relies on understanding rock wettability and interfacial interactions, which influence capillary pressure and, consequently, caprock integrity (structural trapping) and residual trapping processes. This review focuses on the CO2–brine–rock wettability and interfacial tension under varying temperature, pressure, and salinity conditions, using both experimental techniques and Molecular Dynamics (MD) simulations. Comparison with experimental data from the literature reveals correlations between contact angles and parameters such as pressure and salinity, with a general trend of decreasing contact angles with increasing temperature. However, inconsistencies in temperature-dependent behavior across datasets were observed. MD simulations provide a promising route for reconciling discrepancies between experimental measurements, particularly regarding contact angles, and enhancing fluid-rock interaction insights.",

keywords = "Carbon geological sequestration, Contact angle, Interfacial tension, Rock wettability, Structural trapping",

author = "Khan, \{Muhammad Jawad\} and Mahmood, \{Syed Mohammad\} and Shafiq, \{Mian Umer\} and Syahrir Ridha and Siddiqui, \{Numair Ahmed\} and Alakbari, \{Fahd Saeed\}",

note = "Publisher Copyright: {\textcopyright} Institute of Technology PETRONAS Sdn Bhd (Universiti Teknologi PETRONAS) 2026.; 8th International Conference on Subsurface Technology, ICSsT 2024 ; Conference date: 10-09-2024 Through 11-09-2024",

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Khan, MJ, Mahmood, SM, Shafiq, MU, Ridha, S, Siddiqui, NA & Alakbari, FS 2026, A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems: Molecular Dynamic Perspective. in NA Siddiqui, BM Negash, KA Elraies, S Ridha & KA Mohd Noh (eds), Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024. Lecture Notes in Civil Engineering, vol. 728 LNCE, Springer Science and Business Media Deutschland GmbH, pp. 351-361, 8th International Conference on Subsurface Technology, ICSsT 2024, Kota Kinabalu, Malaysia, 10/09/24. https://doi.org/10.1007/978-981-95-0716-0_25

A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems: Molecular Dynamic Perspective. / Khan, Muhammad Jawad; Mahmood, Syed Mohammad; Shafiq, Mian Umer et al.
Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024. ed. / Numair Ahmed Siddiqui; Berihun Mamo Negash; Khaled Abdalla Elraies; Syahrir Ridha; Khairul Arifin Mohd Noh. Springer Science and Business Media Deutschland GmbH, 2026. p. 351-361 (Lecture Notes in Civil Engineering; Vol. 728 LNCE).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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T1 - A Review of Influencing Parameters on Interfacial Properties in Rock–CO2–Brine Systems

T2 - 8th International Conference on Subsurface Technology, ICSsT 2024

AU - Khan, Muhammad Jawad

AU - Mahmood, Syed Mohammad

AU - Shafiq, Mian Umer

AU - Ridha, Syahrir

AU - Siddiqui, Numair Ahmed

AU - Alakbari, Fahd Saeed

N1 - Publisher Copyright: © Institute of Technology PETRONAS Sdn Bhd (Universiti Teknologi PETRONAS) 2026.

PY - 2026

Y1 - 2026

N2 - Injecting CO2 into geological formations is an emerging method for enhancing geo-storage security. The effectiveness of such projects heavily relies on understanding rock wettability and interfacial interactions, which influence capillary pressure and, consequently, caprock integrity (structural trapping) and residual trapping processes. This review focuses on the CO2–brine–rock wettability and interfacial tension under varying temperature, pressure, and salinity conditions, using both experimental techniques and Molecular Dynamics (MD) simulations. Comparison with experimental data from the literature reveals correlations between contact angles and parameters such as pressure and salinity, with a general trend of decreasing contact angles with increasing temperature. However, inconsistencies in temperature-dependent behavior across datasets were observed. MD simulations provide a promising route for reconciling discrepancies between experimental measurements, particularly regarding contact angles, and enhancing fluid-rock interaction insights.

AB - Injecting CO2 into geological formations is an emerging method for enhancing geo-storage security. The effectiveness of such projects heavily relies on understanding rock wettability and interfacial interactions, which influence capillary pressure and, consequently, caprock integrity (structural trapping) and residual trapping processes. This review focuses on the CO2–brine–rock wettability and interfacial tension under varying temperature, pressure, and salinity conditions, using both experimental techniques and Molecular Dynamics (MD) simulations. Comparison with experimental data from the literature reveals correlations between contact angles and parameters such as pressure and salinity, with a general trend of decreasing contact angles with increasing temperature. However, inconsistencies in temperature-dependent behavior across datasets were observed. MD simulations provide a promising route for reconciling discrepancies between experimental measurements, particularly regarding contact angles, and enhancing fluid-rock interaction insights.

KW - Carbon geological sequestration

KW - Contact angle

KW - Interfacial tension

KW - Rock wettability

KW - Structural trapping

UR - https://www.scopus.com/pages/publications/105023192865

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DO - 10.1007/978-981-95-0716-0_25

M3 - Conference contribution

AN - SCOPUS:105023192865

SN - 9789819507153

T3 - Lecture Notes in Civil Engineering

SP - 351

EP - 361

BT - Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024

A2 - Siddiqui, Numair Ahmed

A2 - Negash, Berihun Mamo

A2 - Elraies, Khaled Abdalla

A2 - Ridha, Syahrir

A2 - Mohd Noh, Khairul Arifin

PB - Springer Science and Business Media Deutschland GmbH

Y2 - 10 September 2024 through 11 September 2024

ER -

Khan MJ, Mahmood SM, Shafiq MU, Ridha S, Siddiqui NA, Alakbari FS. A Review of Influencing Parameters on Interfacial Properties in Rock–CO₂–Brine Systems: Molecular Dynamic Perspective. In Siddiqui NA, Negash BM, Elraies KA, Ridha S, Mohd Noh KA, editors, Advancing Subsurface Imaging, Energy Transition and Digital Innovation - ICSsT 2024. Springer Science and Business Media Deutschland GmbH. 2026. p. 351-361. (Lecture Notes in Civil Engineering). doi: 10.1007/978-981-95-0716-0_25