Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials
Fluid-rock interactions may differ in mesopores (2–50 nm diameter) compared to macropores (>50 nm diameter). This study evaluates the influence of nano-confinement and pore geometry on point of zero charge (PZC) and hence surface charge and adsorption. PZC was determined for a suite of syntheti...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | JCIS Open |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666934X22000277 |
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| author | Andrew T. Jacobson Chen Chen Janet C. Dewey Grant C. Copeland Wayne T. Allen Bryony Richards John P. Kaszuba Adri C.T. van Duin Hyeyoung Cho Milind Deo Yuqi She Thomas P. Martin |
| author_facet | Andrew T. Jacobson Chen Chen Janet C. Dewey Grant C. Copeland Wayne T. Allen Bryony Richards John P. Kaszuba Adri C.T. van Duin Hyeyoung Cho Milind Deo Yuqi She Thomas P. Martin |
| author_sort | Andrew T. Jacobson |
| collection | DOAJ |
| description | Fluid-rock interactions may differ in mesopores (2–50 nm diameter) compared to macropores (>50 nm diameter). This study evaluates the influence of nano-confinement and pore geometry on point of zero charge (PZC) and hence surface charge and adsorption. PZC was determined for a suite of synthetic mesoporous amorphous silica materials and compared to the PZC of macroporous and non-porous amorphous silica. Reactive molecular dynamics simulations using ReaxFF determined surface equilibrium constants (pK) and clarified the large range of PZC values reported for macroporous and non-porous amorphous silica. Potentiometric titrations measured PZC and pK values of three mesoporous amorphous silica materials (SBA-15, SBA-16, and MCM-41) possessing a range of pore diameters (∼4–13 nm) and distinct pore geometries (cylindrical pores in a hexagonal lattice, spherical pores in a body-centered-cubic lattice, and hexagonal pores arranged in a hexagonal lattice); fluids were pre-saturated with silica to inhibit reaction with pore walls. Results are integrated with data from more than 150 published experimental studies. Neither nano-confinement nor pore geometry affects the PZC of the mesoporous amorphous silica materials. These results have implications for adsorption chemistry under confinement in mesoporous siliceous natural systems such as shales. |
| first_indexed | 2024-04-13T11:37:43Z |
| format | Article |
| id | doaj.art-93784ac2afc2464c9b519d7ad25c2d53 |
| institution | Directory Open Access Journal |
| issn | 2666-934X |
| language | English |
| last_indexed | 2024-04-13T11:37:43Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
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| series | JCIS Open |
| spelling | doaj.art-93784ac2afc2464c9b519d7ad25c2d532022-12-22T02:48:25ZengElsevierJCIS Open2666-934X2022-12-018100069Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materialsAndrew T. Jacobson0Chen Chen1Janet C. Dewey2Grant C. Copeland3Wayne T. Allen4Bryony Richards5John P. Kaszuba6Adri C.T. van Duin7Hyeyoung Cho8Milind Deo9Yuqi She10Thomas P. Martin11University of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USA; Corresponding author.Pennsylvania State University, Department of Mechanical Engineering, State College, PA, 16801, USAUniversity of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USAUniversity of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USAUniversity of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USAUniversity of Utah, Energy and Geoscience Institute, 201 Presidents' Cir, Salt Lake City, UT, 84112, USAUniversity of Wyoming, School of Energy Resources, 1000 E University Ave, Laramie, WY, 82071, USAPennsylvania State University, Department of Mechanical Engineering, State College, PA, 16801, USAUniversity of Utah, Energy and Geoscience Institute, 201 Presidents' Cir, Salt Lake City, UT, 84112, USAUniversity of Utah, Energy and Geoscience Institute, 201 Presidents' Cir, Salt Lake City, UT, 84112, USAUniversity of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USAUniversity of Wyoming, Department of Geology and Geophysics, 1000 E University Ave, Laramie, WY, 82071, USAFluid-rock interactions may differ in mesopores (2–50 nm diameter) compared to macropores (>50 nm diameter). This study evaluates the influence of nano-confinement and pore geometry on point of zero charge (PZC) and hence surface charge and adsorption. PZC was determined for a suite of synthetic mesoporous amorphous silica materials and compared to the PZC of macroporous and non-porous amorphous silica. Reactive molecular dynamics simulations using ReaxFF determined surface equilibrium constants (pK) and clarified the large range of PZC values reported for macroporous and non-porous amorphous silica. Potentiometric titrations measured PZC and pK values of three mesoporous amorphous silica materials (SBA-15, SBA-16, and MCM-41) possessing a range of pore diameters (∼4–13 nm) and distinct pore geometries (cylindrical pores in a hexagonal lattice, spherical pores in a body-centered-cubic lattice, and hexagonal pores arranged in a hexagonal lattice); fluids were pre-saturated with silica to inhibit reaction with pore walls. Results are integrated with data from more than 150 published experimental studies. Neither nano-confinement nor pore geometry affects the PZC of the mesoporous amorphous silica materials. These results have implications for adsorption chemistry under confinement in mesoporous siliceous natural systems such as shales.http://www.sciencedirect.com/science/article/pii/S2666934X22000277Mesoporous silicaPoint of zero chargeMCM-41SBA-15SBA-16ReaxFF molecular dynamics |
| spellingShingle | Andrew T. Jacobson Chen Chen Janet C. Dewey Grant C. Copeland Wayne T. Allen Bryony Richards John P. Kaszuba Adri C.T. van Duin Hyeyoung Cho Milind Deo Yuqi She Thomas P. Martin Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials JCIS Open Mesoporous silica Point of zero charge MCM-41 SBA-15 SBA-16 ReaxFF molecular dynamics |
| title | Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| title_full | Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| title_fullStr | Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| title_full_unstemmed | Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| title_short | Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| title_sort | effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials |
| topic | Mesoporous silica Point of zero charge MCM-41 SBA-15 SBA-16 ReaxFF molecular dynamics |
| url | http://www.sciencedirect.com/science/article/pii/S2666934X22000277 |
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