The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution
The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal gr...
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| Veröffentlicht in: | Scientific reports 2019-09, Vol.9 (1), p.1-11, Article 13366 |
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| description | The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal growth of CaCO
3
in solutions. According to concentrations of Ca
2+
in solutions, the sequence of inhibition effects of scale inhibitors on formation of CaCO
3
in the solution was PESA > PASP > HPMA > PAA. Characterization of CaCO
3
crystals by XRD and a laser particle size analyzer indicated that the sequence of inhibition effects of scale inhibitors on crystal growth of CaCO
3
in solutions was PESA > HPMA > PASP > PAA. Interaction energies between the scale inhibitor molecule and Ca
2+
, and between the scale inhibitor molecule and the CaCO
3
(104) surface indicated that the difference of the inhibition effects was derived from the difference in the interaction energy. The results of DFT calculation indicated that the difference between the interaction energies of these inhibitors and Ca
2+
was derived from differences of number and the Mulliken population values of the chemical bonds which formed between the inhibitor molecule and Ca
2+
and between the inhibitor molecule and the CaCO
3
surface. |
| doi_str_mv | 10.1038/s41598-019-50012-7 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_6746753</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2291326963</sourcerecordid><originalsourceid>FETCH-LOGICAL-c554t-7e8d8a5b67d571dd6712f536fdc4dc9e3b4dddc03a96dfc6583a594ef35062993</originalsourceid><addsrcrecordid>eNp9kUtP5SAYhsnEyWjUPzArEjez6cilQNmYTE7UMTFxo2vC4XKKaUGh1fjvpR7jbSEbSL7neQO8APzG6C9GtDsuLWayaxCWDUMIk0b8AHsEtawhlJCdD-ddcFjKLaqLEdli-QvsUsyIEIjtgXzdOxhiH9ZhCilC570zExyd6XUMZSwweejTnGExenhDU66DCKcq-5RH_eLqaKHJT2XSA9zk9Dj1i7zSqytaPVjSMC_cAfjp9VDc4eu-D27OTq9X_5vLq_OL1b_LxjDWTo1wne00W3NhmcDWcoGJZ5R7a1prpKPr1lprENWSW28466hmsnWeMsSJlHQfnGxz7-b16Kxxccp6UHc5jDo_qaSD-jyJoVeb9KC4aLlgtAb8eQ3I6X52ZVJjKMYNg44uzUURIonsJKVdRY--oLf1z2J93kJhSrjkSyDZUianUrLzb5fBSC2tqm2rqraqXlpVokp0K5UKx43L79HfWM_VlqUv</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2291326963</pqid></control><display><type>article</type><title>The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution</title><source>DOAJ Directory of Open Access Journals</source><source>Springer Nature OA Free Journals</source><source>Nature Free</source><source>EZB-FREE-00999 freely available EZB journals</source><source>PubMed Central</source><source>Alma/SFX Local Collection</source><source>Free Full-Text Journals in Chemistry</source><creator>Li, Changjun ; Zhang, Chaoyi ; Zhang, Wuping</creator><creatorcontrib>Li, Changjun ; Zhang, Chaoyi ; Zhang, Wuping</creatorcontrib><description>The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal growth of CaCO
3
in solutions. According to concentrations of Ca
2+
in solutions, the sequence of inhibition effects of scale inhibitors on formation of CaCO
3
in the solution was PESA > PASP > HPMA > PAA. Characterization of CaCO
3
crystals by XRD and a laser particle size analyzer indicated that the sequence of inhibition effects of scale inhibitors on crystal growth of CaCO
3
in solutions was PESA > HPMA > PASP > PAA. Interaction energies between the scale inhibitor molecule and Ca
2+
, and between the scale inhibitor molecule and the CaCO
3
(104) surface indicated that the difference of the inhibition effects was derived from the difference in the interaction energy. The results of DFT calculation indicated that the difference between the interaction energies of these inhibitors and Ca
2+
was derived from differences of number and the Mulliken population values of the chemical bonds which formed between the inhibitor molecule and Ca
2+
and between the inhibitor molecule and the CaCO
3
surface.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/s41598-019-50012-7</identifier><identifier>PMID: 31527705</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>119/118 ; 639/638/563/606 ; 639/638/563/981 ; Acids ; Calcium carbonate ; Crystals ; Experiments ; Humanities and Social Sciences ; Molecular dynamics ; multidisciplinary ; Natural gas ; Science ; Science (multidisciplinary) ; Simulation</subject><ispartof>Scientific reports, 2019-09, Vol.9 (1), p.1-11, Article 13366</ispartof><rights>The Author(s) 2019</rights><rights>2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c554t-7e8d8a5b67d571dd6712f536fdc4dc9e3b4dddc03a96dfc6583a594ef35062993</citedby><cites>FETCH-LOGICAL-c554t-7e8d8a5b67d571dd6712f536fdc4dc9e3b4dddc03a96dfc6583a594ef35062993</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6746753/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC6746753/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,723,776,780,860,881,27903,27904,41099,42168,51555,53770,53772</link.rule.ids></links><search><creatorcontrib>Li, Changjun</creatorcontrib><creatorcontrib>Zhang, Chaoyi</creatorcontrib><creatorcontrib>Zhang, Wuping</creatorcontrib><title>The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><description>The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal growth of CaCO
3
in solutions. According to concentrations of Ca
2+
in solutions, the sequence of inhibition effects of scale inhibitors on formation of CaCO
3
in the solution was PESA > PASP > HPMA > PAA. Characterization of CaCO
3
crystals by XRD and a laser particle size analyzer indicated that the sequence of inhibition effects of scale inhibitors on crystal growth of CaCO
3
in solutions was PESA > HPMA > PASP > PAA. Interaction energies between the scale inhibitor molecule and Ca
2+
, and between the scale inhibitor molecule and the CaCO
3
(104) surface indicated that the difference of the inhibition effects was derived from the difference in the interaction energy. The results of DFT calculation indicated that the difference between the interaction energies of these inhibitors and Ca
2+
was derived from differences of number and the Mulliken population values of the chemical bonds which formed between the inhibitor molecule and Ca
2+
and between the inhibitor molecule and the CaCO
3
surface.</description><subject>119/118</subject><subject>639/638/563/606</subject><subject>639/638/563/981</subject><subject>Acids</subject><subject>Calcium carbonate</subject><subject>Crystals</subject><subject>Experiments</subject><subject>Humanities and Social Sciences</subject><subject>Molecular dynamics</subject><subject>multidisciplinary</subject><subject>Natural gas</subject><subject>Science</subject><subject>Science (multidisciplinary)</subject><subject>Simulation</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9kUtP5SAYhsnEyWjUPzArEjez6cilQNmYTE7UMTFxo2vC4XKKaUGh1fjvpR7jbSEbSL7neQO8APzG6C9GtDsuLWayaxCWDUMIk0b8AHsEtawhlJCdD-ddcFjKLaqLEdli-QvsUsyIEIjtgXzdOxhiH9ZhCilC570zExyd6XUMZSwweejTnGExenhDU66DCKcq-5RH_eLqaKHJT2XSA9zk9Dj1i7zSqytaPVjSMC_cAfjp9VDc4eu-D27OTq9X_5vLq_OL1b_LxjDWTo1wne00W3NhmcDWcoGJZ5R7a1prpKPr1lprENWSW28466hmsnWeMsSJlHQfnGxz7-b16Kxxccp6UHc5jDo_qaSD-jyJoVeb9KC4aLlgtAb8eQ3I6X52ZVJjKMYNg44uzUURIonsJKVdRY--oLf1z2J93kJhSrjkSyDZUianUrLzb5fBSC2tqm2rqraqXlpVokp0K5UKx43L79HfWM_VlqUv</recordid><startdate>20190916</startdate><enddate>20190916</enddate><creator>Li, Changjun</creator><creator>Zhang, Chaoyi</creator><creator>Zhang, Wuping</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88A</scope><scope>88E</scope><scope>88I</scope><scope>8FE</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>LK8</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>M7P</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20190916</creationdate><title>The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution</title><author>Li, Changjun ; Zhang, Chaoyi ; Zhang, Wuping</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c554t-7e8d8a5b67d571dd6712f536fdc4dc9e3b4dddc03a96dfc6583a594ef35062993</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>119/118</topic><topic>639/638/563/606</topic><topic>639/638/563/981</topic><topic>Acids</topic><topic>Calcium carbonate</topic><topic>Crystals</topic><topic>Experiments</topic><topic>Humanities and Social Sciences</topic><topic>Molecular dynamics</topic><topic>multidisciplinary</topic><topic>Natural gas</topic><topic>Science</topic><topic>Science (multidisciplinary)</topic><topic>Simulation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Changjun</creatorcontrib><creatorcontrib>Zhang, Chaoyi</creatorcontrib><creatorcontrib>Zhang, Wuping</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Biology Database (Alumni Edition)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Natural Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>ProQuest Biological Science Collection</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Science Database</collection><collection>Biological Science Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Scientific reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Changjun</au><au>Zhang, Chaoyi</au><au>Zhang, Wuping</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><date>2019-09-16</date><risdate>2019</risdate><volume>9</volume><issue>1</issue><spage>1</spage><epage>11</epage><pages>1-11</pages><artnum>13366</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>The experimentation, molecular dynamics simulation and DFT calculation were used to study the inhibition effects of four scale inhibitors, including polyacrylic acid (PAA), hydrolyzed polymaleic anhydride (HPMA), polyepoxysuccinic acid (PESA) and polyaspartic acid (PASP), on formation and crystal growth of CaCO
3
in solutions. According to concentrations of Ca
2+
in solutions, the sequence of inhibition effects of scale inhibitors on formation of CaCO
3
in the solution was PESA > PASP > HPMA > PAA. Characterization of CaCO
3
crystals by XRD and a laser particle size analyzer indicated that the sequence of inhibition effects of scale inhibitors on crystal growth of CaCO
3
in solutions was PESA > HPMA > PASP > PAA. Interaction energies between the scale inhibitor molecule and Ca
2+
, and between the scale inhibitor molecule and the CaCO
3
(104) surface indicated that the difference of the inhibition effects was derived from the difference in the interaction energy. The results of DFT calculation indicated that the difference between the interaction energies of these inhibitors and Ca
2+
was derived from differences of number and the Mulliken population values of the chemical bonds which formed between the inhibitor molecule and Ca
2+
and between the inhibitor molecule and the CaCO
3
surface.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>31527705</pmid><doi>10.1038/s41598-019-50012-7</doi><tpages>11</tpages><oa>free_for_read</oa></addata></record> |
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| source | DOAJ Directory of Open Access Journals; Springer Nature OA Free Journals; Nature Free; EZB-FREE-00999 freely available EZB journals; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | 119/118 639/638/563/606 639/638/563/981 Acids Calcium carbonate Crystals Experiments Humanities and Social Sciences Molecular dynamics multidisciplinary Natural gas Science Science (multidisciplinary) Simulation |
| title | The inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution |
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