Large-Scale Normal Coordinate Analysis of Macromolecular Systems: Thermal Properties of Polymer Particles and Crystals
Using novel modifications to a sparse matrix solver (ARPACK), a complete spectral analysis has been achieved for a 6000 atom polymer system involving all 18 000 degrees of freedom. A comparison of the thermal properties and spectra of an annealed polymer particle and crystal is presented. The densit...
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| Veröffentlicht in: | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Surfaces, Interfaces, amp Biophysical, 2000-01, Vol.104 (3), p.526-531 |
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| container_issue | 3 |
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| container_title | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical |
| container_volume | 104 |
| creator | Fukui, Kazuhiko Sumpter, Bobby G Noid, Donald W Yang, Chao Tuzun, Robert E |
| description | Using novel modifications to a sparse matrix solver (ARPACK), a complete spectral analysis has been achieved for a 6000 atom polymer system involving all 18 000 degrees of freedom. A comparison of the thermal properties and spectra of an annealed polymer particle and crystal is presented. The density of states spectrum g(ω) shows a higher number of low-frequency modes for the polymer particle, which results in a higher heat capacity at low temperature. The distribution of energy level spacing shows some resemblance to that exhibited by random matrices. Finally, the displacement of low-frequency eigenvectors is shown to have a larger amplitude on the surface than in the interior of either the particle or crystal. |
| doi_str_mv | 10.1021/jp993149+ |
| format | Article |
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Finally, the displacement of low-frequency eigenvectors is shown to have a larger amplitude on the surface than in the interior of either the particle or crystal.</description><subject>CRYSTALS</subject><subject>ENERGY-LEVEL DENSITY</subject><subject>MATERIALS SCIENCE</subject><subject>POLYMERS</subject><subject>THERMODYNAMIC PROPERTIES</subject><issn>1520-6106</issn><issn>1089-5647</issn><issn>1520-5207</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNplkM9Kw0AQxoMoWKsH32BBD4JEdzZ_NvFWglUh1UAqHpftZmNTk2zZTcHcvPqaPolrU714GGaY-X0fzOc4p4CvABO4Xq3j2AM_vtxzRhAQ7Nqi-7s5BBweOkfGrDAmAYnCkdOnXL9KNxe8luhR6YbXKFFKF1XLO4kmLa97UxmkSjTjQqtG1VJsaq5R3ptONubm6-MTzZdyq8y0WkvdVXIryFTdN1KjjNuVqO2StwVKtBXy2hw7B6Vt8mTXx87z9Hae3Lvp091DMkld7hHcuUAgkjL2aFFCvMBB4NEoLP2YQgk08GMICuFHnh_JyH4KYuEDEQSwwJzaQ-yNnbPBV5muYkZUnRRLodpWio4RjIH6EbXUxUDZH43RsmRrXTVc9www-0mW_SZrUXdAKxvA-x_H9RsLqUcDNs9yFr2kXh5MZyy1_PnAc2HYSm20zdT8t_0GGkKGXQ</recordid><startdate>20000127</startdate><enddate>20000127</enddate><creator>Fukui, Kazuhiko</creator><creator>Sumpter, Bobby G</creator><creator>Noid, Donald W</creator><creator>Yang, Chao</creator><creator>Tuzun, Robert E</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20000127</creationdate><title>Large-Scale Normal Coordinate Analysis of Macromolecular Systems: Thermal Properties of Polymer Particles and Crystals</title><author>Fukui, Kazuhiko ; Sumpter, Bobby G ; Noid, Donald W ; Yang, Chao ; Tuzun, Robert E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a320t-1218ee937df19b0553786f4971f1754915dc48348e82071cb412c210c0a7c4893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><topic>CRYSTALS</topic><topic>ENERGY-LEVEL DENSITY</topic><topic>MATERIALS SCIENCE</topic><topic>POLYMERS</topic><topic>THERMODYNAMIC PROPERTIES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fukui, Kazuhiko</creatorcontrib><creatorcontrib>Sumpter, Bobby G</creatorcontrib><creatorcontrib>Noid, Donald W</creatorcontrib><creatorcontrib>Yang, Chao</creatorcontrib><creatorcontrib>Tuzun, Robert E</creatorcontrib><creatorcontrib>Oak Ridge National Lab., TN (US)</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fukui, Kazuhiko</au><au>Sumpter, Bobby G</au><au>Noid, Donald W</au><au>Yang, Chao</au><au>Tuzun, Robert E</au><aucorp>Oak Ridge National Lab., TN (US)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Large-Scale Normal Coordinate Analysis of Macromolecular Systems: Thermal Properties of Polymer Particles and Crystals</atitle><jtitle>Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical</jtitle><addtitle>J. Phys. Chem. B</addtitle><date>2000-01-27</date><risdate>2000</risdate><volume>104</volume><issue>3</issue><spage>526</spage><epage>531</epage><pages>526-531</pages><issn>1520-6106</issn><issn>1089-5647</issn><eissn>1520-5207</eissn><abstract>Using novel modifications to a sparse matrix solver (ARPACK), a complete spectral analysis has been achieved for a 6000 atom polymer system involving all 18 000 degrees of freedom. A comparison of the thermal properties and spectra of an annealed polymer particle and crystal is presented. The density of states spectrum g(ω) shows a higher number of low-frequency modes for the polymer particle, which results in a higher heat capacity at low temperature. The distribution of energy level spacing shows some resemblance to that exhibited by random matrices. 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| ispartof | Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, 2000-01, Vol.104 (3), p.526-531 |
| issn | 1520-6106 1089-5647 1520-5207 |
| language | eng |
| recordid | cdi_crossref_primary_10_1021_jp993149 |
| source | ACS Publications |
| subjects | CRYSTALS ENERGY-LEVEL DENSITY MATERIALS SCIENCE POLYMERS THERMODYNAMIC PROPERTIES |
| title | Large-Scale Normal Coordinate Analysis of Macromolecular Systems: Thermal Properties of Polymer Particles and Crystals |
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