Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model
Context We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using...
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| description | Context
We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using monatomic water (mW) model. The properties of water are found to be dependent on confinement and the wall-fluid surface interaction. Hysteresis loops are observed for density, enthalpy, potential energy, and entropy around the transition temperatures, while the size of hysteresis loops varies with confinement and surface interaction. In smaller pore sizes (
H
≤ 20), the solid phase displays a higher density compared to the liquid phase, which is unconventional behavior compared to bulk water systems due to the pronounced hydrophilic properties of the confinement surface. Specific heat capacity exhibits more oscillations in the confined system compared to bulk water, stemming from uneven enthalpy differences across equal temperature intervals. During phase transformation in both heating and quenching processes, there is an abrupt change observed in specific heat capacity. Confinement exerts a notable impact on entropy in the solid phase, but its influence is negligible in the liquid phase. At lower pore sizes (
H
25 Å. Similarly, more oscillatory behavior is observed in melting temperatures at lower pore sizes (
H
40 Å). During the quenching process, a sudden jump in the in-plane orientational and tetrahedral order parameters indicates the formation of an ordered phase, specifically a diamond crystalline structure. The percentages of different crystalline structures (cubic diamond, hexagonal diamond, and 2D hexagonal) vary with both the confinement size and the wall-fluid interaction strength.
Methods
Cooling and heating simulations are conducted with the mW water model using LAMMPS for different nanoscale confinement separation sizes ranging from 8.5 to 70 Å within the temperature range of 100–350 K. The water is modeled using two-body and three-body interaction potential (Stillinger–Weber potential) and the confinement is introduced using LJ 9–3 water-wall interaction potential. Entropy is calculated using RDF data obtained from the simulation experiments for each tempera |
| doi_str_mv | 10.1007/s00894-024-06145-2 |
| format | Article |
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We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using monatomic water (mW) model. The properties of water are found to be dependent on confinement and the wall-fluid surface interaction. Hysteresis loops are observed for density, enthalpy, potential energy, and entropy around the transition temperatures, while the size of hysteresis loops varies with confinement and surface interaction. In smaller pore sizes (
H
≤ 20), the solid phase displays a higher density compared to the liquid phase, which is unconventional behavior compared to bulk water systems due to the pronounced hydrophilic properties of the confinement surface. Specific heat capacity exhibits more oscillations in the confined system compared to bulk water, stemming from uneven enthalpy differences across equal temperature intervals. During phase transformation in both heating and quenching processes, there is an abrupt change observed in specific heat capacity. Confinement exerts a notable impact on entropy in the solid phase, but its influence is negligible in the liquid phase. At lower pore sizes (
H
< 25 Å), there is more fluctuation in freezing temperature for all wall-fluid interactions, which diminishes beyond pore sizes of
H
> 25 Å. Similarly, more oscillatory behavior is observed in melting temperatures at lower pore sizes (
H
< 40 Å), which diminishes at higher pore sizes (
H
> 40 Å). During the quenching process, a sudden jump in the in-plane orientational and tetrahedral order parameters indicates the formation of an ordered phase, specifically a diamond crystalline structure. The percentages of different crystalline structures (cubic diamond, hexagonal diamond, and 2D hexagonal) vary with both the confinement size and the wall-fluid interaction strength.
Methods
Cooling and heating simulations are conducted with the mW water model using LAMMPS for different nanoscale confinement separation sizes ranging from 8.5 to 70 Å within the temperature range of 100–350 K. The water is modeled using two-body and three-body interaction potential (Stillinger–Weber potential) and the confinement is introduced using LJ 9–3 water-wall interaction potential. Entropy is calculated using RDF data obtained from the simulation experiments for each temperature point with increments or decrements of 2.5 K. The transition temperatures are estimated using the specific heat capacity analysis.</description><identifier>ISSN: 1610-2940</identifier><identifier>ISSN: 0948-5023</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-024-06145-2</identifier><identifier>PMID: 39316190</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Bulk density ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Confinement ; crystal structure ; Diamonds ; Distribution functions ; Energy distribution ; Enthalpy ; Entropy ; Fluid dynamics ; Freezing ; Heat ; Heating ; Hydrophilicity ; hysteresis ; Hysteresis loops ; Liquid phases ; liquids ; Molecular Medicine ; Order parameters ; Original Paper ; phase transition ; Phase transitions ; Physical simulation ; Potential energy ; Quenching ; Radial distribution ; Solid phases ; Specific heat ; Temperature ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2024-10, Vol.30 (10), p.345-345, Article 345</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><rights>2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c289t-ea03e668a25de772203f1255004034c323c2543951cd194c84c305ccb1f18a4a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-024-06145-2$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-024-06145-2$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/39316190$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Sinha, Vikas Kumar</creatorcontrib><creatorcontrib>Das, Chandan Kumar</creatorcontrib><title>Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Context
We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using monatomic water (mW) model. The properties of water are found to be dependent on confinement and the wall-fluid surface interaction. Hysteresis loops are observed for density, enthalpy, potential energy, and entropy around the transition temperatures, while the size of hysteresis loops varies with confinement and surface interaction. In smaller pore sizes (
H
≤ 20), the solid phase displays a higher density compared to the liquid phase, which is unconventional behavior compared to bulk water systems due to the pronounced hydrophilic properties of the confinement surface. Specific heat capacity exhibits more oscillations in the confined system compared to bulk water, stemming from uneven enthalpy differences across equal temperature intervals. During phase transformation in both heating and quenching processes, there is an abrupt change observed in specific heat capacity. Confinement exerts a notable impact on entropy in the solid phase, but its influence is negligible in the liquid phase. At lower pore sizes (
H
< 25 Å), there is more fluctuation in freezing temperature for all wall-fluid interactions, which diminishes beyond pore sizes of
H
> 25 Å. Similarly, more oscillatory behavior is observed in melting temperatures at lower pore sizes (
H
< 40 Å), which diminishes at higher pore sizes (
H
> 40 Å). During the quenching process, a sudden jump in the in-plane orientational and tetrahedral order parameters indicates the formation of an ordered phase, specifically a diamond crystalline structure. The percentages of different crystalline structures (cubic diamond, hexagonal diamond, and 2D hexagonal) vary with both the confinement size and the wall-fluid interaction strength.
Methods
Cooling and heating simulations are conducted with the mW water model using LAMMPS for different nanoscale confinement separation sizes ranging from 8.5 to 70 Å within the temperature range of 100–350 K. The water is modeled using two-body and three-body interaction potential (Stillinger–Weber potential) and the confinement is introduced using LJ 9–3 water-wall interaction potential. Entropy is calculated using RDF data obtained from the simulation experiments for each temperature point with increments or decrements of 2.5 K. The transition temperatures are estimated using the specific heat capacity analysis.</description><subject>Bulk density</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Confinement</subject><subject>crystal structure</subject><subject>Diamonds</subject><subject>Distribution functions</subject><subject>Energy distribution</subject><subject>Enthalpy</subject><subject>Entropy</subject><subject>Fluid dynamics</subject><subject>Freezing</subject><subject>Heat</subject><subject>Heating</subject><subject>Hydrophilicity</subject><subject>hysteresis</subject><subject>Hysteresis loops</subject><subject>Liquid phases</subject><subject>liquids</subject><subject>Molecular Medicine</subject><subject>Order parameters</subject><subject>Original Paper</subject><subject>phase transition</subject><subject>Phase transitions</subject><subject>Physical simulation</subject><subject>Potential energy</subject><subject>Quenching</subject><subject>Radial distribution</subject><subject>Solid phases</subject><subject>Specific heat</subject><subject>Temperature</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNqNkU1P3DAQhq2qqKyAP9BDZYlLLynjr8Q-IgptJRAXUI-WcSasaWJv7USIf4-3S1uph4qDZc3MM--M_RLynsEnBtCdFABtZAO8npZJ1fA3ZAVG6kYBF2_JirUMGm4k7JOjUh4AgHHVKs7fkX1hRC0bWJEf58OAfqZpoD7FIUScMNYw0kc3Y6abnDaY54CFhkjLUoNm_dTX7DqMwdNNyrW0lBDv6dVnWsK0jG4OKRb6GOY1nddIp-90Sj2Oh2RvcGPBo5f7gNxenN-cfW0ur798Ozu9bDzXZm7QgcC21Y6rHruOcxBDXV0BSBDSCy48V1IYxXzPjPS65kB5f8cGpp104oB83OnW5X8uWGY7heJxHF3EtBQrmBJaccnEK1DQXdtyqSt6_A_6kJYc60O2lBGiq39bKb6jfE6lZBzsJofJ5SfLwG6NszvjbDXO_jLObps-vEgvdxP2f1p-21QBsQNKLcV7zH9n_0f2Gf04oZY</recordid><startdate>20241001</startdate><enddate>20241001</enddate><creator>Sinha, Vikas Kumar</creator><creator>Das, Chandan Kumar</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7S9</scope><scope>L.6</scope></search><sort><creationdate>20241001</creationdate><title>Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model</title><author>Sinha, Vikas Kumar ; Das, Chandan Kumar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c289t-ea03e668a25de772203f1255004034c323c2543951cd194c84c305ccb1f18a4a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Bulk density</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Confinement</topic><topic>crystal structure</topic><topic>Diamonds</topic><topic>Distribution functions</topic><topic>Energy distribution</topic><topic>Enthalpy</topic><topic>Entropy</topic><topic>Fluid dynamics</topic><topic>Freezing</topic><topic>Heat</topic><topic>Heating</topic><topic>Hydrophilicity</topic><topic>hysteresis</topic><topic>Hysteresis loops</topic><topic>Liquid phases</topic><topic>liquids</topic><topic>Molecular Medicine</topic><topic>Order parameters</topic><topic>Original Paper</topic><topic>phase transition</topic><topic>Phase transitions</topic><topic>Physical simulation</topic><topic>Potential energy</topic><topic>Quenching</topic><topic>Radial distribution</topic><topic>Solid phases</topic><topic>Specific heat</topic><topic>Temperature</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sinha, Vikas Kumar</creatorcontrib><creatorcontrib>Das, Chandan Kumar</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sinha, Vikas Kumar</au><au>Das, Chandan Kumar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2024-10-01</date><risdate>2024</risdate><volume>30</volume><issue>10</issue><spage>345</spage><epage>345</epage><pages>345-345</pages><artnum>345</artnum><issn>1610-2940</issn><issn>0948-5023</issn><eissn>0948-5023</eissn><abstract>Context
We explore the influence of strongly hydrophilic confinement on various properties of water, such as density, enthalpy, potential energy, radial distribution function, entropy, specific heat capacity, structural dynamics, and transition temperatures (freezing and melting temperatures), using monatomic water (mW) model. The properties of water are found to be dependent on confinement and the wall-fluid surface interaction. Hysteresis loops are observed for density, enthalpy, potential energy, and entropy around the transition temperatures, while the size of hysteresis loops varies with confinement and surface interaction. In smaller pore sizes (
H
≤ 20), the solid phase displays a higher density compared to the liquid phase, which is unconventional behavior compared to bulk water systems due to the pronounced hydrophilic properties of the confinement surface. Specific heat capacity exhibits more oscillations in the confined system compared to bulk water, stemming from uneven enthalpy differences across equal temperature intervals. During phase transformation in both heating and quenching processes, there is an abrupt change observed in specific heat capacity. Confinement exerts a notable impact on entropy in the solid phase, but its influence is negligible in the liquid phase. At lower pore sizes (
H
< 25 Å), there is more fluctuation in freezing temperature for all wall-fluid interactions, which diminishes beyond pore sizes of
H
> 25 Å. Similarly, more oscillatory behavior is observed in melting temperatures at lower pore sizes (
H
< 40 Å), which diminishes at higher pore sizes (
H
> 40 Å). During the quenching process, a sudden jump in the in-plane orientational and tetrahedral order parameters indicates the formation of an ordered phase, specifically a diamond crystalline structure. The percentages of different crystalline structures (cubic diamond, hexagonal diamond, and 2D hexagonal) vary with both the confinement size and the wall-fluid interaction strength.
Methods
Cooling and heating simulations are conducted with the mW water model using LAMMPS for different nanoscale confinement separation sizes ranging from 8.5 to 70 Å within the temperature range of 100–350 K. The water is modeled using two-body and three-body interaction potential (Stillinger–Weber potential) and the confinement is introduced using LJ 9–3 water-wall interaction potential. Entropy is calculated using RDF data obtained from the simulation experiments for each temperature point with increments or decrements of 2.5 K. The transition temperatures are estimated using the specific heat capacity analysis.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>39316190</pmid><doi>10.1007/s00894-024-06145-2</doi><tpages>1</tpages></addata></record> |
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| subjects | Bulk density Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Confinement crystal structure Diamonds Distribution functions Energy distribution Enthalpy Entropy Fluid dynamics Freezing Heat Heating Hydrophilicity hysteresis Hysteresis loops Liquid phases liquids Molecular Medicine Order parameters Original Paper phase transition Phase transitions Physical simulation Potential energy Quenching Radial distribution Solid phases Specific heat Temperature Theoretical and Computational Chemistry |
| title | Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model |
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