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| Title: | Molecular simulations of recognitive behavior of molecularly imprinted intelligent polymeric networks |
| Author (s): | Henthorn, David Peppas, Nicholas A. |
| Department/Lab Affiliations: | Chemical & Biological Engineering Environmental Research Center |
| Keywords: | all-atom nature kinetic gelation framework polymeric networks |
| Issue Date: | 2007-05-08 |
| Publisher: | American Chemical Society |
| Citation: | Henthorn, David B., and Peppas, Nicholas A. "Molecular Simulations of Recognitive Behavior of Molecularly Imprinted Intelligent Polymeric Networks." Industrial and Engineering Chemistry Research, vol. 46, no. 19, 2007. |
| Abstract: | A method simulating the formation of densely cross-linked polymeric networks was developed that incorporates both intramolecular as well as intermolecular interactions and the subsequent effects they have on the end network structure. The all-atom nature of the model allows for the simulation of network formation in a variety of conditions including differing solvent qualities, presence of inert species, as well as nonlocal effects such as polymerization in the presence of a template molecule. We employed an all-atom kinetic gelation technique that utilized an off-lattice approach that tracked the position and interaction of all atoms throughout the simulation. This model was then used to study the formation of polymeric networks capable of recognizing and binding a specific molecule out of a host of competing species. Simulation of the imprinted network formation was done using the all-atom kinetic gelation framework, which helped identify the interactions central to recognition. These results were verified by comparison with previous experimental results. |
| Type: | Article - Journal text |
| In Title: | Industrial and Engineering Chemistry Research |
| Copyright Notice: | This material is presented to ensure timely dissemination of scholarly and technical work. Copyright and all rights therein are retained by authors or by other copyright holders. All persons copying this information are expected to adhere to the terms and constraints invoked by each author's copyright. In most cases, these works may not be reposted without the explicit permission of the copyright holder. FULL COPYRIGHT INFORMATION: |
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| title | Molecular simulations of recognitive behavior of molecularly imprinted intelligent polymeric networks |
| contributor.author | Henthorn, David |
| contributor.author | Peppas, Nicholas A. |
| contributor.deptlab | Chemical & Biological Engineering |
| contributor.deptlab | Environmental Research Center |
| contributor.sponsor | National Science Foundation |
| subject | all-atom nature |
| subject | kinetic gelation framework |
| subject | polymeric networks |
| date.issued | 2007-05-08 |
| publisher | American Chemical Society |
| identifier.citation | Henthorn, David B., and Peppas, Nicholas A. "Molecular Simulations of Recognitive Behavior of Molecularly Imprinted Intelligent Polymeric Networks." Industrial and Engineering Chemistry Research, vol. 46, no. 19, 2007. |
| identifier.pub.URI | |
| description.abstract | A method simulating the formation of densely cross-linked polymeric networks was developed that incorporates both intramolecular as well as intermolecular interactions and the subsequent effects they have on the end network structure. The all-atom nature of the model allows for the simulation of network formation in a variety of conditions including differing solvent qualities, presence of inert species, as well as nonlocal effects such as polymerization in the presence of a template molecule. We employed an all-atom kinetic gelation technique that utilized an off-lattice approach that tracked the position and interaction of all atoms throughout the simulation. This model was then used to study the formation of polymeric networks capable of recognizing and binding a specific molecule out of a host of competing species. Simulation of the imprinted network formation was done using the all-atom kinetic gelation framework, which helped identify the interactions central to recognition. These results were verified by comparison with previous experimental results. |
| type | Article - Journal |
| type.DCMIType | text |
| type.status | Final version |
| rights | This material is presented to ensure timely dissemination of scholarly and technical work. Copyright and all rights therein are retained by authors or by other copyright holders. All persons copying this information are expected to adhere to the terms and constraints invoked by each author's copyright. In most cases, these works may not be reposted without the explicit permission of the copyright holder. |
| rights.URI | |
| relation.isPartOf | Industrial and Engineering Chemistry Research |
| date.accessioned | 2008-05-20T20:56:10Z |
| date.available | 2008-05-30T19:49:10Z |
| identifier.persist.URI |