| [1] |
Yakaboylu O, Harinck J, Smit KG, De Jong W. 2015. Supercritical water gasification of biomass: a literature and technology overview. |
| [2] |
Bai B, Sun J, Wang Y, Yu X, Zhou W, et al. 2024. CO2 intensified supercritical water gasification of waste plastics. |
| [3] |
Zhao Q, Niu J, Dong Y, Song Z, Ke B, et al. 2024. Sub- and supercritical water upgrading of heavy oil: a review of laboratory-scale research on upgrading performance and physicochemical mechanism. |
| [4] |
Mi Z, Wang S, Huang X, Yang C, Zhang F, et al. 2025. Review of the supercritical water gasification system: components, challenges and sustainability. |
| [5] |
Huang Z, Zhao Q, Chen L, Guo L, Miao Y, et al. 2023. Experimental investigation of enhanced oil recovery and in-situ upgrading of heavy oil via CO2- and N2-assisted supercritical water flooding. |
| [6] |
Gong M, Wang Y, Fan Y, Zhu W, Zhang H, et al. 2018. Polycyclic aromatic hydrocarbon formation during the gasification of sewage sludge in sub- and supercritical water: effect of reaction parameters and reaction pathways. |
| [7] |
Yang Y, Sun X, Li W. 2023. Comparison of change in nanopore structure of oil shale after anhydrous and sub/supercritical water pyrolysis. |
| [8] |
Leoni F, Calero C, Franzese G. 2021. Nanoconfined fluids: uniqueness of water compared to other liquids. |
| [9] |
Zhang B, Zhao X, Zhang J, Wang J, Jin H. 2023. An investigation of the density of nano-confined subcritical/supercritical water. |
| [10] |
Zhang B, Li X, Zhang J, Wang J, Jin H. 2025. Study on the self-diffusion coefficients of binary mixtures of supercritical water and H2, CO, CO2, CH4 confined in carbon nanotubes. |
| [11] |
Yang H, Liu Y, Zhang H, Li ZS. 2006. Diffusion of single alkane molecule in carbon nanotube studied by molecular dynamics simulation. |
| [12] |
Nie C, Tong X, Wu S, Gong S, Peng D. 2015. Paraffin confined in carbon nanotubes as nano-encapsulated phase change materials: experimental and molecular dynamics studies. |
| [13] |
Fomin YD, Tsiok EN, Ryzhov VN. 2015. The behavior of benzene confined in a single wall carbon nanotube. |
| [14] |
Shishehbor M, Esmaeeli HS, Pouranian MR. 2021. The adhesion and diffusion of saturate, asphaltene, resin and aromatic (SARA) molecules on oxygenated and hydrogenated carbon nanotubes (CNTs). |
| [15] |
Bie C, Yang J, Zeng X, Wang Z, Sun X, et al. 2025. Nanoconfinement effects in electrocatalysis and photocatalysis. |
| [16] |
Ilgen AG, Leung K, Criscenti LJ, Greathouse JA. 2023. Adsorption at nanoconfined solid-water interfaces. |
| [17] |
Zhao X, Jin H, Chen Y, Ge Z. 2021. Numerical study of H2, CH4, CO, O2 and CO2 diffusion in water near the critical point with molecular dynamics simulation. |
| [18] |
Meng F, Yao C, Zhang H, Zheng Y, Di T, et al. 2023. Experimental investigation on the pyrolysis process and product distribution characteristics of organic-rich shale via supercritical water. |
| [19] |
Ding W, Jin H, Takahashi O. 2023. A molecular dynamics simulation study on the diffusion coefficients of the •OH, •H, and •HO2 free radicals related in the hydrogen production process in supercritical water. |
| [20] |
Stolte N, Hou R, Pan D. 2022. Nanoconfinement facilitates reactions of carbon dioxide in supercritical water. |
| [21] |
Hummer G, Rasaiah JC, Noworyta JP. 2001. Water conduction through the hydrophobic channel of a carbon nanotube. |
| [22] |
Sun C, Zhou R, Zhao Z, Bai B. 2020. Nanoconfined fluids: what can we expect from them? |
| [23] |
Ding M, Duan X, Shi T. 2017. Polymer escape from confining nanotube in reverse flow. |
| [24] |
Li Z, Noy A. 2025. Carbon nanotube nanofluidics. |
| [25] |
Hughes KJ, Iyer KA, Bird RE, Ivanov J, Banerjee S, et al. 2024. Review of carbon nanotube research and development: materials and emerging applications. |
| [26] |
Ge H, Yi L, Huang Y, Peng P, Cao W, et al. 2023. Insight into the interconversion mechanisms during the supercritical water gasification of bark. |
| [27] |
Rong S, Wang R, Xie A, Peng Z, Cao P, et al. 2024. Molecular dynamics simulation and experimental analysis of nucleation and growth mechanism of mixed inorganic salts in supercritical water. |
| [28] |
Bardwell L, Rahbari A, Wang Y, Amidy M, Pye J. 2024. Piggery waste to sustainable fuels via indirect supercritical water gasification and membrane reforming at 600 °C: a techno-economic assessment. |
| [29] |
BIOVIA DS. 2008. Materials Studio 4.3. San Diego, USA |
| [30] |
Ryckaert JP, Ciccotti G, Berendsen HJC. 1977. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. |
| [31] |
Fomin YD, Ryzhov VN, Tsiok EN, Brazhkin VV. 2015. Dynamical crossover line in supercritical water. |
| [32] |
Assomo JGGN, Ebrahimi S, Jay-Gerin JP, Soldera A. 2024. Supercritical water: a simulation study to unravel the heterogeneity of its molecular structures. |
| [33] |
Ghahremanpour MM, Tirado-Rives J, Jorgensen WL. 2022. Refinement of the optimized potentials for liquid simulations force field for thermodynamics and dynamics of liquid alkanes. |
| [34] |
Price DJ, Brooks CL, 3rd. 2005. Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA. |
| [35] |
Saito N, Usui Y, Aoki K, Narita N, Shimizu M, et al. 2009. Carbon nanotubes: biomaterial applications. |
| [36] |
Saito N, Haniu H, Usui Y, Aoki K, Hara K, et al. 2014. Safe clinical use of carbon nanotubes as innovative biomaterials. |
| [37] |
Humphrey W, Dalke A, Schulten K. 1996. VMD: visual molecular dynamics. |
| [38] |
Srivastava A, Abedrabbo S, Hassan J, Homouz D. 2024. Dynamics of confined water inside carbon nanotubes based on studying tetrahedral order parameters. |
| [39] |
Mendonça BHS, de Moraes EE, Batista RJC, de Oliveira AB, Barbosa MC, et al. 2023. Water diffusion in carbon nanotubes for rigid and flexible models. |
| [40] |
Sam A, Kannam SK, Hartkamp R, Sathian SP. 2017. Water flow in carbon nanotubes: the effect of tube flexibility and thermostat. |
| [41] |
Nanda S, Reddy SN, Hunter HN, Dalai AK, Kozinski JA. 2015. Supercritical water gasification of fructose as a model compound for waste fruits and vegetables. |
| [42] |
Peterson AA, Vogel F, Lachance RP, Fröling M, Antal J, et al. 2008. Thermochemical biofuel production in hydrothermal media: a review of sub- and supercritical water technologies. |
| [43] |
Martínez L, Andrade R, Birgin EG, Martínez JM. 2009. PACKMOL: a package for building initial configurations for molecular dynamics simulations. |
| [44] |
Thompson AP, Aktulga HM, Berger R, Bolintineanu DS, Brown WM, et al. 2022. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. |
| [45] |
Jones JE. 1924. On the determination of molecular fields. —II. From the equation of state of a gas. |
| [46] |
Lorentz HA. 1881. Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase. |
| [47] |
Allen MP, Tildesley DJ. 2017. Computer Simulation of Liquids. US: Oxford University Press doi: 10.1093/oso/9780198803195.001.0001 |
| [48] |
Hockney RW, Eastwood JW. 1988. Computer simulation using particles, 1st edition. US: CRC Press doi: 10.1201/9780367806934 |
| [49] |
Hestenes MR, Stiefel E. 1952. Methods of conjugate gradients for solving linear systems. |
| [50] |
Press W, Flannery B, Teukolsky S, Vetterling W. 1990. Numerical recipes: the art of scientific computing. |
| [51] |
Lamb WJ, Hoffman GA, Jonas J. 1981. Self-diffusion in compressed supercritical water. |
| [52] |
Nieto-Draghi C, Àvalos JB, Contreras O, Ungerer P, Ridard J. 2004. Dynamical and structural properties of benzene in supercritical water. |
| [53] |
Witherspoon PA, Saraf DN. 1965. Diffusion of methane, ethane, propane, and n-Butane in water from 25 to 43°. |
| [54] |
Björk J, Hanke F, Palma CA, Samori P, Cecchini M, et al. 2010. Adsorption of aromatic and anti-aromatic systems on graphene through π−π stacking. |
| [55] |
Su Y, Otake KI, Zheng JJ, Xu H, Wang Q, et al. 2024. Switching molecular recognition selectivities by temperature in a diffusion-regulatory porous material. |
| [56] |
Doveiko D, Kubiak-Ossowska K, Chen Y. 2024. Estimating binding energies of π-stacked aromatic dimers using force field-driven molecular dynamics. |
| [57] |
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ. 2005. Stacked clusters of polycyclic aromatic hydrocarbon molecules. |
| [58] |
Kar T, Bettinger HF, Scheiner S, Roy AK. 2008. Noncovalent π–π stacking and CH---π interactions of aromatics on the surface of single-wall carbon nanotubes: an MP2 study. |
| [59] |
Adedipe DT, Bayode AA, Ore OT. 2025. Progress in the application of graphene-based nanomaterials for gas adsorption and mitigation of air pollution. |
| [60] |
Plugatyr A, Svishchev IM. 2011. Molecular diffusivity of phenol in sub- and supercritical water: application of the split-flow Taylor dispersion technique. |