Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas–liquid solutions
Spontaneous gas-bubble nucleation in weak gas–liquid solutions has been a challenging topic in theory, experimentation, and computer simulations. In analogy with recent advances in crystallization and droplet formation studies, the diffusive-shielding stabilization and thermodynamic irreversibility...
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Veröffentlicht in: | The Journal of chemical physics 2024-07, Vol.161 (2) |
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description | Spontaneous gas-bubble nucleation in weak gas–liquid solutions has been a challenging topic in theory, experimentation, and computer simulations. In analogy with recent advances in crystallization and droplet formation studies, the diffusive-shielding stabilization and thermodynamic irreversibility of bulk nanobubble (bNB) mechanisms are revisited and deployed to characterize nucleation processes in a stochastic framework of computer experiments using the large-scale atomic/molecular massively parallel simulator code. Theoretical bases, assumptions, and limitations underlying the irreversibility hypothesis of bNBs, and their computational counterparts, are extensively described and illustrated. In essence, it is established that the irreversibility hypothesis can be numerically investigated by converging the system volume (due to the finiteness of interatomic forces) and the initial dissolved-gas concentration in the solution (due to the single-bNB limitation). Helium nucleation in liquid Pb17Li alloy is selected as a representative case study, where it exhibits typical characteristics of noble-gas/liquid-metal systems. The proposed framework lays down the bases on which the stability of gas-bNBs in weak and supersaturated gas–liquid solutions can be inferred and explained from a novel perspective. In essence, it stochastically marches toward a unique irreversible state along out-of-equilibrium nucleation/growth trajectories. Moreover, it does not attempt to characterize the interface or any interface-related properties, neither theoretically nor computationally. It was concluded that bNBs of a few tens of He-atoms are irreversible when dissolved-He concentrations in the weak gas–liquid solution are at least ∼50 and ∼105 mol m−3 at 600 and 1000 K (and ∼80 MPa), respectively, whereas classical molecular dynamics -estimated solubilities are at least two orders of magnitude smaller. |
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In analogy with recent advances in crystallization and droplet formation studies, the diffusive-shielding stabilization and thermodynamic irreversibility of bulk nanobubble (bNB) mechanisms are revisited and deployed to characterize nucleation processes in a stochastic framework of computer experiments using the large-scale atomic/molecular massively parallel simulator code. Theoretical bases, assumptions, and limitations underlying the irreversibility hypothesis of bNBs, and their computational counterparts, are extensively described and illustrated. In essence, it is established that the irreversibility hypothesis can be numerically investigated by converging the system volume (due to the finiteness of interatomic forces) and the initial dissolved-gas concentration in the solution (due to the single-bNB limitation). Helium nucleation in liquid Pb17Li alloy is selected as a representative case study, where it exhibits typical characteristics of noble-gas/liquid-metal systems. The proposed framework lays down the bases on which the stability of gas-bNBs in weak and supersaturated gas–liquid solutions can be inferred and explained from a novel perspective. In essence, it stochastically marches toward a unique irreversible state along out-of-equilibrium nucleation/growth trajectories. Moreover, it does not attempt to characterize the interface or any interface-related properties, neither theoretically nor computationally. It was concluded that bNBs of a few tens of He-atoms are irreversible when dissolved-He concentrations in the weak gas–liquid solution are at least ∼50 and ∼105 mol m−3 at 600 and 1000 K (and ∼80 MPa), respectively, whereas classical molecular dynamics -estimated solubilities are at least two orders of magnitude smaller.</description><identifier>ISSN: 0021-9606</identifier><identifier>ISSN: 1089-7690</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0204665</identifier><identifier>PMID: 38984961</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Base metal ; Convergence ; Crystallization ; Hypotheses ; Interatomic forces ; Liquid metals ; Molecular dynamics ; Nucleation ; Rare gases ; Thermodynamics</subject><ispartof>The Journal of chemical physics, 2024-07, Vol.161 (2)</ispartof><rights>Author(s)</rights><rights>2024 Author(s). 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In analogy with recent advances in crystallization and droplet formation studies, the diffusive-shielding stabilization and thermodynamic irreversibility of bulk nanobubble (bNB) mechanisms are revisited and deployed to characterize nucleation processes in a stochastic framework of computer experiments using the large-scale atomic/molecular massively parallel simulator code. Theoretical bases, assumptions, and limitations underlying the irreversibility hypothesis of bNBs, and their computational counterparts, are extensively described and illustrated. In essence, it is established that the irreversibility hypothesis can be numerically investigated by converging the system volume (due to the finiteness of interatomic forces) and the initial dissolved-gas concentration in the solution (due to the single-bNB limitation). Helium nucleation in liquid Pb17Li alloy is selected as a representative case study, where it exhibits typical characteristics of noble-gas/liquid-metal systems. The proposed framework lays down the bases on which the stability of gas-bNBs in weak and supersaturated gas–liquid solutions can be inferred and explained from a novel perspective. In essence, it stochastically marches toward a unique irreversible state along out-of-equilibrium nucleation/growth trajectories. Moreover, it does not attempt to characterize the interface or any interface-related properties, neither theoretically nor computationally. It was concluded that bNBs of a few tens of He-atoms are irreversible when dissolved-He concentrations in the weak gas–liquid solution are at least ∼50 and ∼105 mol m−3 at 600 and 1000 K (and ∼80 MPa), respectively, whereas classical molecular dynamics -estimated solubilities are at least two orders of magnitude smaller.</description><subject>Base metal</subject><subject>Convergence</subject><subject>Crystallization</subject><subject>Hypotheses</subject><subject>Interatomic forces</subject><subject>Liquid metals</subject><subject>Molecular dynamics</subject><subject>Nucleation</subject><subject>Rare gases</subject><subject>Thermodynamics</subject><issn>0021-9606</issn><issn>1089-7690</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp90T1v1TAUBmALgeilMPAHkCUWQEo5thPHHquKj0qVOgBzZCcn1G1i3_oDuBszK_-QX9JE95aBgeHoLI9eHZ2XkOcMThhI8bY5AQ61lM0DsmGgdNVKDQ_JBoCzSkuQR-RJStcAwFpePyZHQmlVa8k25NenHPork7LraR_mbckYKf7YYnQz-pxoGGm-wnXiHIadN_MiXYz4DWNy1k0u71Zky3RDvfHBFmsnTNR5msqSk0wu0WQcqPED_Y7mhn416c_P35O7LW6gKUwlu-DTU_JoNFPCZ4d9TL68f_f57GN1cfnh_Oz0ouq5ULlSHPsBkTdKDoaBZUrYWgtt2FAbywxKLkehuO1BNK2tW452BEBkum5MM4hj8mqfu43htmDK3exSj9NkPIaSOgFtq3XDZb3Ql__Q61CiX65blWKsbtpVvd6rPoaUIo7ddvmeibuOQbcW1DXdoaDFvjgkFjvj8FfeN7KAN3uQepfN-pj_pN0BkPicZw</recordid><startdate>20240714</startdate><enddate>20240714</enddate><creator>Al-Awad, Abdulrahman S.</creator><creator>Batet, Lluis</creator><creator>Rives, Ronny</creator><creator>Sedano, Luis</creator><general>American Institute of Physics</general><scope>AJDQP</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-3629-8297</orcidid><orcidid>https://orcid.org/0000-0002-9789-9926</orcidid><orcidid>https://orcid.org/0000-0003-1882-6313</orcidid><orcidid>https://orcid.org/0000-0002-5502-0207</orcidid></search><sort><creationdate>20240714</creationdate><title>Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas–liquid solutions</title><author>Al-Awad, Abdulrahman S. ; Batet, Lluis ; Rives, Ronny ; Sedano, Luis</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c238t-82ecdee2586da10b183b4939a1d4ab1ae626f382bc0357b472ebf00ee1945a5d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Base metal</topic><topic>Convergence</topic><topic>Crystallization</topic><topic>Hypotheses</topic><topic>Interatomic forces</topic><topic>Liquid metals</topic><topic>Molecular dynamics</topic><topic>Nucleation</topic><topic>Rare gases</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Al-Awad, Abdulrahman S.</creatorcontrib><creatorcontrib>Batet, Lluis</creatorcontrib><creatorcontrib>Rives, Ronny</creatorcontrib><creatorcontrib>Sedano, Luis</creatorcontrib><collection>AIP Open Access Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Al-Awad, Abdulrahman S.</au><au>Batet, Lluis</au><au>Rives, Ronny</au><au>Sedano, Luis</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas–liquid solutions</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2024-07-14</date><risdate>2024</risdate><volume>161</volume><issue>2</issue><issn>0021-9606</issn><issn>1089-7690</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Spontaneous gas-bubble nucleation in weak gas–liquid solutions has been a challenging topic in theory, experimentation, and computer simulations. In analogy with recent advances in crystallization and droplet formation studies, the diffusive-shielding stabilization and thermodynamic irreversibility of bulk nanobubble (bNB) mechanisms are revisited and deployed to characterize nucleation processes in a stochastic framework of computer experiments using the large-scale atomic/molecular massively parallel simulator code. Theoretical bases, assumptions, and limitations underlying the irreversibility hypothesis of bNBs, and their computational counterparts, are extensively described and illustrated. In essence, it is established that the irreversibility hypothesis can be numerically investigated by converging the system volume (due to the finiteness of interatomic forces) and the initial dissolved-gas concentration in the solution (due to the single-bNB limitation). Helium nucleation in liquid Pb17Li alloy is selected as a representative case study, where it exhibits typical characteristics of noble-gas/liquid-metal systems. The proposed framework lays down the bases on which the stability of gas-bNBs in weak and supersaturated gas–liquid solutions can be inferred and explained from a novel perspective. In essence, it stochastically marches toward a unique irreversible state along out-of-equilibrium nucleation/growth trajectories. Moreover, it does not attempt to characterize the interface or any interface-related properties, neither theoretically nor computationally. It was concluded that bNBs of a few tens of He-atoms are irreversible when dissolved-He concentrations in the weak gas–liquid solution are at least ∼50 and ∼105 mol m−3 at 600 and 1000 K (and ∼80 MPa), respectively, whereas classical molecular dynamics -estimated solubilities are at least two orders of magnitude smaller.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>38984961</pmid><doi>10.1063/5.0204665</doi><tpages>17</tpages><orcidid>https://orcid.org/0000-0002-3629-8297</orcidid><orcidid>https://orcid.org/0000-0002-9789-9926</orcidid><orcidid>https://orcid.org/0000-0003-1882-6313</orcidid><orcidid>https://orcid.org/0000-0002-5502-0207</orcidid><oa>free_for_read</oa></addata></record> |
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subjects | Base metal Convergence Crystallization Hypotheses Interatomic forces Liquid metals Molecular dynamics Nucleation Rare gases Thermodynamics |
title | Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas–liquid solutions |
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