77c505dee8f70fcdb0508b0c6a64a020  pmc_11001413.pdf
0daf8eff35d5f68f54cc76b80296b9a95d0fbecc  pmc_11001413.pdf
3468838e4f19899d834161dd11e72e8227d719130d3f69941dfe625bc5bfc9c7  pmc_11001413.pdf

Title:           Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces
Creator:         pdftk 3.0.0 - www.pdftk.com
Producer:        International Union of Crystallography
CreationDate:    Fri Mar 15 13:00:00 2024 CET
ModDate:         Mon Apr  1 18:43:23 2024 CEST
Custom Metadata: no
Metadata Stream: yes
Tagged:          no
UserProperties:  no
Suspects:        no
Form:            none
JavaScript:      no
Pages:           6
Encrypted:       no
Page size:       609.676 x 793.701 pts
Page rot:        0
File size:       1407978 bytes
Optimized:       yes
PDF version:     1.6


name                                 type              encoding         emb sub uni object ID
------------------------------------ ----------------- ---------------- --- --- --- ---------
Optima_Bold                          Type 1            Builtin          yes no  yes    252  0
Optima_Italic                        Type 1            Builtin          yes no  yes    253  0
Optima_Roman                         Type 1            Builtin          yes no  yes    254  0
Times-93Roman                        Type 1            Builtin          yes no  yes    255  0
Times-93Italic                       Type 1            Builtin          yes no  yes    256  0
TeX_Times_Math_Symbol                Type 1            Builtin          yes no  yes    257  0
TeX_Times_Math_Italic                Type 1            Builtin          yes no  yes    182  0
TeX_Times_Roman                      Type 1            Builtin          yes no  yes    189  0
Times-93Bold                         Type 1            Builtin          yes no  yes     24  0


Jhove (Rel. 1.28.0, 2023-05-18)
 Date: 2024-04-26 02:40:57 CEST
 RepresentationInformation: pmc_11001413.pdf
  ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16)
  LastModified: 2024-04-19 02:32:15 CEST
  Size: 1407978
  Format: PDF
  Version: 1.6
  Status: Well-Formed and valid
  SignatureMatches:
   PDF-hul
  MIMEtype: application/pdf
  Profile: Linearized PDF
  PDFMetadata: 
   Objects: 294
   FreeObjects: 1
   IncrementalUpdates: 1
   DocumentCatalog: 
    PageLayout: SinglePage
    PageMode: UseNone
    Outlines: 
     Item: 
      Title: Abstract
      Destination: 1
     Item: 
      Title: 1. Introduction
      Destination: 1
     Item: 
      Title: 2. Procedural generation of non-polar and charge-neutral mineral surfaces
      Destination: 1
     Item: 
      Title: 3. Assessment of termination-dependent mineral applications
      Destination: 1
     Item: 
      Title: 4. Conclusions
      Destination: 1
     Item: 
      Title: 5. Methods
      Destination: 1
      Children: 
       Item: 
        Title: 5.1. Surface generation algorithm
        Destination: 1
       Item: 
        Title: 5.2. Density functional theory (DFT) calculations
        Destination: 1
       Item: 
        Title: 5.3. Automation of molecular adsorptions
        Destination: 1
     Item: 
      Title: 6. Data availability
      Destination: 1
     Item: 
      Title: Acknowledgements
      Destination: 1
     Item: 
      Title: Funding information
      Destination: 1
     Item: 
      Title: References
      Destination: 1
   Info: 
    Title: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces
    Creator: pdftk 3.0.0 - www.pdftk.com
    Producer: International Union of Crystallography
    CreationDate: Fri Mar 15 13:00:00 CET 2024
    ModDate: Mon Apr 01 18:43:23 CEST 2024
   ID: 0x13d59fa0dfc7827c5c8b52c3541dedf2, 0x8d1cf88731ff8b1a6b46bb9dcba107cc
   Filters: 
    FilterPipeline: FlateDecode
    FilterPipeline: DCTDecode
   Images: 
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 1057
      ImageHeight: 347
      ColorSpace: CMYK
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 1260
      ImageHeight: 1260
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 2141
      ImageHeight: 293
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 211
      ImageHeight: 208
      ColorSpace: RGB
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 2205
      ImageHeight: 930
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 2882
      ImageHeight: 813
      BitsPerSample: 8
      BitsPerSampleUnit: integer
    Image: 
     NisoImageMetadata: 
      FormatName: image/jpg
      CompressionScheme: JPEG
      ImageWidth: 2047
      ImageHeight: 643
      BitsPerSample: 8
      BitsPerSampleUnit: integer
   Fonts: 
    Type1: 
     Font: 
      BaseFont: Times-93Italic
      FirstChar: 32
      LastChar: 251
      FontDescriptor: 
       FontName: Times-93Italic
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: TeX_Times_Math_Symbol
      FirstChar: 1
      LastChar: 138
      FontDescriptor: 
       FontName: TeX_Times_Math_Symbol
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: TeX_Times_Math_Italic
      FirstChar: 1
      LastChar: 127
      FontDescriptor: 
       FontName: TeX_Times_Math_Italic
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: Times-93Bold
      FirstChar: 32
      LastChar: 251
      FontDescriptor: 
       FontName: Times-93Bold
       Flags: Symbolic, ForceBold
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: Optima_Bold
      FirstChar: 33
      LastChar: 251
      FontDescriptor: 
       FontName: Optima_Bold
       Flags: Symbolic, ForceBold
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: Optima_Italic
      FirstChar: 33
      LastChar: 251
      FontDescriptor: 
       FontName: Optima_Italic
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: TeX_Times_Roman
      FirstChar: 1
      LastChar: 127
      FontDescriptor: 
       FontName: TeX_Times_Roman
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: Optima_Roman
      FirstChar: 33
      LastChar: 251
      FontDescriptor: 
       FontName: Optima_Roman
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
     Font: 
      BaseFont: Times-93Roman
      FirstChar: 32
      LastChar: 251
      FontDescriptor: 
       FontName: Times-93Roman
       Flags: Symbolic
       FontBBox: -50, -180, 1000, 720
       FontFile: true
      ToUnicode: true
   XMP: <x:xmpmeta xmlns:x="adobe:ns:meta/">
<rdf:RDF xmlns:rdf='http://www.w3.org/1999/02/22-rdf-syntax-ns#' xmlns:iX='http://ns.adobe.com/iX/1.0/'>

  <rdf:Description rdf:about="" xmlns:xapRights="http://ns.adobe.com/xap/1.0/rights/">
    <xapRights:Marked>True</xapRights:Marked>
  </rdf:Description>
  <rdf:Description rdf:about="" xmlns:xapRights="http://ns.adobe.com/xap/1.0/rights/">
    <xapRights:UsageTerms>
      <rdf:Alt>
        <rdf:li xml:lang="x-default">This work is licensed under a &lt;a rel=&#34;license&#34; href=&#34;http://creativecommons.org/licenses/by/4.0/&#34;&gt;Creative Commons Attribution 4.0 UK: England &amp; Wales License&lt;/a&gt;.</rdf:li>
        <rdf:li xml:lang="en">This work is licensed under a &lt;a rel=&#34;license&#34; href=&#34;http://creativecommons.org/licenses/by/4.0/&#34;&gt;Creative Commons Attribution 4.0 UK: England &amp; Wales License&lt;/a&gt;.</rdf:li>
      </rdf:Alt>
    </xapRights:UsageTerms>
  </rdf:Description>
  <rdf:Description rdf:about="" xmlns:cc="http://creativecommons.org/ns#">
    <cc:license rdf:resource="http://creativecommons.org/licenses/by/4.0/"/>
  </rdf:Description>

   <rdf:Description rdf:about="" 
   xmlns:crossmark="http://crossref.org/crossmark/1.0/"
   xmlns:pdfx="http://ns.adobe.com/pdfx/1.3/">

    <crossmark:MajorVersionDate>2024-03-15</crossmark:MajorVersionDate>
    <crossmark:CrossmarkDomainExclusive>true</crossmark:CrossmarkDomainExclusive>
    <crossmark:DOI>10.1107/S1600576724001286</crossmark:DOI>

     
     <pdfx:doi>10.1107/S1600576724001286</pdfx:doi>
     <pdfx:robots>noindex</pdfx:robots>
     <pdfx:CrossmarkMajorVersionDate>2024-03-15</pdfx:CrossmarkMajorVersionDate>
     <pdfx:CrossmarkDomainExclusive>true</pdfx:CrossmarkDomainExclusive>
     <crossmark:CrossMarkDomains>
<rdf:Seq>
<rdf:li>iucr.org</rdf:li>
</rdf:Seq>
</crossmark:CrossMarkDomains>
<pdfx:CrossMarkDomains>
<rdf:Seq>
<rdf:li>iucr.org</rdf:li>
</rdf:Seq>
</pdfx:CrossMarkDomains>

  </rdf:Description>
  
  <rdf:Description rdf:about="" xmlns:jav="http://www.niso.org/schemas/jav/1.0/" xmlns:prism="http://prismstandard.org/namespaces/basic/3.0/" xmlns:xmpMM="http://ns.adobe.com/xap/1.0/mm/">
     <prism:doi>10.1107/S1600576724001286</prism:doi>
     <jav:journal_article_version>VoR</jav:journal_article_version>
  </rdf:Description>

   <rdf:Description rdf:about="" xmlns:dc="http://purl.org/dc/elements/1.1/">
     <dc:identifier>doi:10.1107/S1600576724001286</dc:identifier>
    <dc:source>J. Appl. Cryst (2024). 57, 503-508  [doi:10.1107/S1600576724001286]</dc:source>
<dc:type>
      <rdf:Bag>
       <rdf:li xml:lang="x-default">CIF applications</rdf:li>
      </rdf:Bag>
     </dc:type>
     <dc:format>application/pdf</dc:format>
    <dc:title>
        <rdf:Alt>
           <rdf:li xml:lang="x-default">Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces</rdf:li>
        </rdf:Alt>
     </dc:title>
     <dc:language>
      <rdf:Bag>
       <rdf:li xml:lang="x-default">en</rdf:li>
      </rdf:Bag>
     </dc:language>
     <dc:description>
        <rdf:Alt>
       <rdf:li xml:lang="x-default">A systematic procedure is introduced for modeling charge-neutral non-polar surfaces of ionic minerals containing polyatomic anions. By integrating distance- and charge-based clustering to identify chemical species within the mineral bulk, our pipeline, PolyCleaver, renders a variety of theoretically viable surface terminations. As a demonstrative example, this approach was applied to forsterite (Mg2SiO4), unveiling a rich interface landscape based on interactions with formaldehyde, a relevant multifaceted molecule, and more particularly in prebiotic chemistry. This high-throughput method, going beyond techniques traditionally applied in the modeling of minerals, offers new insights into the potential catalytic properties of diverse surfaces, enabling a broader exploration of synthetic pathways in complex mineral systems.</rdf:li>
        </rdf:Alt>
     </dc:description>
     <dc:date>
        <rdf:Seq>
           <rdf:li>2024-03-15</rdf:li>
        </rdf:Seq>
     </dc:date>
     <dc:publisher>
        <rdf:Bag>
           <rdf:li xml:lang="x-default">International Union of Crystallography</rdf:li>
        </rdf:Bag>
     </dc:publisher>
     <dc:subject>
<rdf:Bag>
<rdf:li>POLYCLEAVER</rdf:li>
<rdf:li>PYTHON</rdf:li>
<rdf:li>MINERAL SURFACES</rdf:li>
<rdf:li>INTERFACES</rdf:li>
</rdf:Bag>
</dc:subject><dc:creator>
<rdf:Seq>
<rdf:li>Mates-Torres, E.</rdf:li>
<rdf:li>Rimola, A.</rdf:li>
</rdf:Seq>
</dc:creator>
  </rdf:Description>
    
</rdf:RDF></x:xmpmeta>
   Pages: 
    Page: 
     Sequence: 1
     Annotations: 
      Annotation: 
       Subtype: Link
       Rect: 378, 20, 533, 28
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 696, 171, 706
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 79, 538, 119, 545
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 119, 538, 145, 545
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 145, 538, 167, 545
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 528, 73, 535
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 73, 528, 103, 535
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 54, 173, 61
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 44, 156, 51
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 283, 605, 341, 612
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 346, 605, 411, 612
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 768, 70, 742
    Page: 
     Sequence: 2
    Page: 
     Sequence: 3
    Page: 
     Sequence: 4
    Page: 
     Sequence: 5
    Page: 
     Sequence: 6
     Annotations: 
      Annotation: 
       Subtype: Link
       Rect: 199, 527, 295, 537
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 515, 112, 525
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 180, 491, 295, 501
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 479, 93, 489
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 122, 295, 131
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 52, 112, 254, 121
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 102, 233, 111
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 92, 295, 101
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 52, 82, 269, 91
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 44, 72, 295, 81
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 52, 62, 292, 71
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 713, 564, 722
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 703, 564, 712
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 693, 564, 702
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 683, 564, 692
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 673, 388, 682
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 662, 550, 671
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 652, 564, 661
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 642, 495, 651
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 631, 564, 640
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 621, 408, 630
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 610, 564, 619
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 600, 564, 609
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 590, 564, 599
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 580, 564, 589
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 570, 564, 579
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 560, 564, 569
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 550, 564, 559
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 540, 564, 549
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 530, 390, 539
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 519, 564, 528
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 509, 564, 518
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 499, 528, 508
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 489, 564, 498
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 479, 564, 488
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 469, 432, 478
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 458, 564, 467
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 448, 564, 457
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 438, 331, 447
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 427, 561, 436
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 416, 564, 425
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 406, 441, 415
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 396, 564, 404
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 385, 433, 394
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 375, 564, 384
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 365, 352, 374
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 354, 564, 363
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 344, 564, 353
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 334, 429, 343
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 323, 529, 332
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 312, 532, 321
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 302, 560, 311
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 291, 564, 300
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 281, 457, 290
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 270, 564, 279
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 260, 564, 269
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 250, 441, 259
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 239, 564, 248
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 229, 361, 238
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 219, 564, 227
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 209, 351, 217
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 198, 564, 207
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 188, 409, 197
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 177, 514, 186
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 166, 564, 175
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 156, 523, 165
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 145, 550, 154
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 135, 564, 144
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 125, 554, 134
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 114, 564, 123
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 104, 384, 113
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 93, 564, 102
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 83, 411, 92
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 313, 72, 564, 81
       Flags: Print
      Annotation: 
       Subtype: Link
       Rect: 321, 62, 545, 71
       Flags: Print
  Checksum: 8e7366d1
   Type: CRC32
  Checksum: 77c505dee8f70fcdb0508b0c6a64a020
   Type: MD5
  Checksum: 0daf8eff35d5f68f54cc76b80296b9a95d0fbecc
   Type: SHA-1
  Checksum: 3468838e4f19899d834161dd11e72e8227d719130d3f69941dfe625bc5bfc9c7
   Type: SHA-256