A High-Throughput Cross-Linker Evaluation for Polyurethane Dispersions

2003 ◽  
pp. 525-549 ◽  
Author(s):  
Hermann Bach ◽  
Charles A. Gambino ◽  
Phillip D. Lunney ◽  
Douglas A. Wicks
Keyword(s):  
High Throughput ◽  
Cross Linker ◽  
Polyurethane Dispersions

scholarly journals Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

2020 ◽  
Author(s):  
Manuel Tsotsalas ◽  
Alexander Schug ◽  
Momin Ahmad ◽  
Christof Wöll ◽  
Yi Luo
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

<p>The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots<br></p>

scholarly journals Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4875
Author(s):  
Momin Ahmad ◽  
Yi Luo ◽  
Christof Wöll ◽  
Manuel Tsotsalas ◽  
Alexander Schug
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots.

scholarly journals Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

2020 ◽  
Author(s):  
Manuel Tsotsalas ◽  
Alexander Schug ◽  
Momin Ahmad ◽  
Christof Wöll ◽  
Yi Luo
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

<p>The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots<br></p>

scholarly journals Selection of coalescing solvents for coatings derived from polyurethane dispersions utilizing high throughput research methods

2011 ◽  
Vol 72 (3) ◽  
pp. 253-259 ◽  
Author(s):  
Jung Kwon Oh ◽  
Jeff Anderson ◽  
Bedri Erdem ◽  
Ray Drumright ◽  
Greg Meyers
Keyword(s):  
Research Methods ◽  
High Throughput ◽  
Polyurethane Dispersions ◽  
Selection Of

scholarly journals Design of Metal-Organic Framework Templated Materials using High-Throughput Computational Screening

2020 ◽  
Author(s):  
Manuel Tsotsalas ◽  
Alexander Schug ◽  
Momin Ahmad ◽  
Christof Wöll ◽  
Yi Luo
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Metal Organic Framework ◽  
Md Simulations ◽  
Computational Screening ◽  
Network Topologies ◽  
Metal Organic ◽  
Cross Linker ◽  
The Cross ◽  
Templated Materials

<p>The ability to crosslink Metal-Organic Frameworks (MOFs) has recently been discovered as a flexible approach towards synthesizing MOF-templated “ideal network polymers”. Crosslinking MOFs with rigid cross-linkers would allow the synthesis of crystalline Covalent-Organic Frameworks (COFs) of so far unprecedented flexibility in network topologies, far exceeding the conventional direct COF synthesis approach. However, to date only flexible cross-linkers were used in the MOF crosslinking approach, since a rigid cross-linker would require an ideal fit between the MOF structure and the cross-linker, which is experimentally extremely challenging, making in silico design mandatory. Here, we present an effective geometric method to find an ideal MOF cross-linker pair by employing a high-throughput screening approach. The algorithm considers distances, angles, and arbitrary rotations to optimally match the cross-linker inside the MOF structures. In a second, independent step, using Molecular Dynamics (MD) simulations we quantitatively confirmed all matches provided by the screening. Our approach thus provides a robust and powerful method to identify ideal MOF/Cross-linker combinations, which helped to identify several MOF-to-COF candidate structures by starting from suitable libraries. The algorithms presented here can be extended to other advanced network structures, such as mechanically interlocked materials or molecular weaving and knots<br></p>

154: Integration of TPSA and High-Throughput Mass Spectrometry Data Improves Prostate Cancer Prediction

2007 ◽  
Vol 177 (4S) ◽  
pp. 52-53
Author(s):  
Stefano Ongarello ◽  
Eberhard Steiner ◽  
Regina Achleitner ◽  
Isabel Feuerstein ◽  
Birgit Stenzel ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Mass Spectrometry ◽  
High Throughput ◽  
Mass Spectrometry Data ◽  
Cancer Prediction
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