The Effect of Tacticity and Side Chain Structure on the Coil Dimensions of Polyolefins

Waste Water Treatment ◽

Chain Structure ◽

Polymer Chains ◽

Side Chain ◽

Radius Of Gyration ◽

Structure Property ◽

Engine Oils ◽

Dynamics Simulations

<pre>The key to the discovery of materials with targeted properties lies in the understanding of structure-property relationships. In this work, we evaluate the relationship between the polymer structure and their coil dimensions, and explore new polymers based on these relations. Coil dimensions are important features of polymers which affect their performance in various applications, including drug delivery, waste-water treatment, and engine oils. Coil dimensions of the polyolefins are dependent on the number, size, and stereo orientation of side chains along the backbone. Thus, controlling these attributes allows us to tailor the coil dimensions of polyolefins. In the proposed scheme, we calculate the radius of gyration (Rg) of polyolefin chains using molecular dynamics simulations and validate against experimental results. Simulated annealing is implemented to ensure the capture of different configurations. This model affords the ability to quantify the effect tacticity has on the coil dimensions of polyolefins. The results show the suppression of tacticity effects when the polymer chains transition to bottlebrush structures, demonstrating that the side chain steric hindrance plays an important role in the rigidity of the chain backbone. Further, the model is used to evaluate the compositional effects by determining the rigidity of propylene and 1-hexene copolymers. Combining our model with virtual high-throughput screening techniques, we evaluated the coiling behavior of hundreds of new polymers. Using the screening results, we established correlations between the structure of the side chain and the coil dimensions of polymers.</pre><pre>The supplementary material accompanying this paper includes the library of 275 polymers and their corresponding Ks values. </pre>

A minimalistic cyclic ice-binding peptide from phage display

Nature Communications ◽

10.1038/s41467-021-22883-w ◽

2021 ◽

Vol 12 (1) ◽

Author(s):

Corey A. Stevens ◽

Fabienne Bachtiger ◽

Xu-Dong Kong ◽

Luciano A. Abriata ◽

Gabriele C. Sosso ◽

...

Keyword(s):

Phage Display ◽

Mutational Analysis ◽

Side Chain ◽

Structure Property ◽

Binding Peptide ◽

Ice Binding ◽

Selection Protocol ◽

Dynamics Simulations ◽

Daunting Challenge

AbstractDeveloping molecules that emulate the properties of naturally occurring ice-binding proteins (IBPs) is a daunting challenge. Rather than relying on the (limited) existing structure–property relationships that have been established for IBPs, here we report the use of phage display for the identification of short peptide mimics of IBPs. To this end, an ice-affinity selection protocol is developed, which enables the selection of a cyclic ice-binding peptide containing just 14 amino acids. Mutational analysis identifies three residues, Asp8, Thr10 and Thr14, which are found to be essential for ice binding. Molecular dynamics simulations reveal that the side chain of Thr10 hydrophobically binds to ice revealing a potential mechanism. To demonstrate the biotechnological potential of this peptide, it is expressed as a fusion (‘Ice-Tag’) with mCherry and used to purify proteins directly from cell lysate.

Defining side chain successions in anthracene-based poly(arylene ethynylene)-alt-poly(phenylene vinylene)s: probing structure–property relationships

Polymer Chemistry ◽

10.1039/c9py01030k ◽

2019 ◽

Vol 10 (39) ◽

pp. 5339-5347

Author(s):

Christoph Ulbricht ◽

Nassima Bouguerra ◽

Samuel Inack Ngi ◽

Oliver Brüggemann ◽

Daniel A. M. Egbe

Keyword(s):

Conjugated Polymers ◽

Spectroscopic Study ◽

Side Chain ◽

Phenylene Vinylene ◽

Structure Property ◽

Structure Property Relationships

A detailed spectroscopic study of nine conjugated polymers with various octyloxy/2-ethylhexyloxy side chain sequences prepared using optimized regio-selective synthetic pathways.

Structure–property relationships: Polymorphism, solvates, and clay behavior in the one-dimensional coordination polymer chains [Ag(L)(NO3)](H2O)n, L=ethanediyl bis(isonicotinate), n=0, and 2

Inorganica Chimica Acta ◽

10.1016/j.ica.2006.07.086 ◽

2007 ◽

Vol 360 (1) ◽

pp. 212-220 ◽

Cited By ~ 28

Author(s):

Adeline Y. Robin ◽

Jorge L. Sague Doimeadios ◽

Antonia Neels ◽

Tünde Vig Slenters ◽

Katharina M. Fromm

Keyword(s):

Coordination Polymer ◽

Polymer Chains ◽

Structure Property ◽

One Dimensional ◽

The One

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

10.26434/chemrxiv.11861817 ◽

2020 ◽

Author(s):

Jacob Terence Blaskovits ◽

Maria Fumanal ◽

Sergi Vela ◽

Clemence Corminboeuf

Keyword(s):

Molecular Design ◽

Crystal Packing ◽

Cost Effective ◽

Frontier Molecular Orbital ◽

Structure Property ◽

Singlet Fission ◽

Large Databases ◽

Donor Acceptor

Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process, however its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bi-chromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behaviour. We focus our analysis on the E(S1)>2E(T1) thermodynamic condition and on the appropriate charge transfer (CT) character of S1. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our dataset, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF.

Heterometal Grafted metalla-ynes and Poly(metalla-ynes): A Review on Structure–Property Relationships and Applications

Polymers ◽

10.3390/polym13213654 ◽

2021 ◽

Vol 13 (21) ◽

pp. 3654

Author(s):

Rayya A. Al-Balushi ◽

Ashanul Haque ◽

Idris J. Al-Busaidi ◽

Houda Al-Sharji ◽

Muhammad S. Khan

Keyword(s):

Physical Properties ◽

Main Chain ◽

Functional Materials ◽

Photo Luminescence ◽

Structural Features ◽

Side Chain ◽

Structure Property ◽

Molecular Scaffolds ◽

Rigid Rod

Metalla-ynes and poly(metalla-ynes) have emerged as unique molecular scaffolds with fascinating structural features and intriguing photo-luminescence (PL) properties. Their rigid-rod conducting backbone with tunable photo-physical properties has generated immense research interests for the design and development of application-oriented functional materials. Introducing a second d- or f-block metal fragment in the main-chain or side-chain of a metalla-yne and poly(metalla-yne) was found to further modulate the underlying features/properties. This review focuses on the photo-physical properties and opto-electronic (O-E) applications of heterometal grafted metalla-ynes and poly(metalla-ynes).

A long side chain imidazolium-based graft-type anion-exchange membrane: novel electrolyte and alkaline-durable properties and structural elucidation using SANS contrast variation

Soft Matter ◽

10.1039/d0sm00947d ◽

2020 ◽

Vol 16 (35) ◽

pp. 8128-8143 ◽

Cited By ~ 2

Author(s):

Yue Zhao ◽

Kimio Yoshimura ◽

Ahmed Mohamed Ahmed Mahmoud ◽

Hwan-Chul Yu ◽

Shun Okushima ◽

...

Keyword(s):

Fuel Cell ◽

Hydrazine Hydrate ◽

Anion Exchange ◽

Anion Exchange Membrane ◽

Structural Elucidation ◽

Side Chain ◽

Structure Property ◽

Contrast Variation ◽

Exchange Membrane

Structure–property relationships of newly developed AEMs were studied. Hydrazine-hydrate fuel cell tests show good performance and the best durability thus far.

Parallel High-Throughput Screening of Polymer Vectors for Nonviral Gene Delivery: Evaluation of Structure–Property Relationships of Transfection

ACS Combinatorial Science ◽

10.1021/co400025u ◽

2013 ◽

Vol 15 (9) ◽

pp. 475-482 ◽

Cited By ~ 22

Author(s):

Alexandra C. Rinkenauer ◽

Antje Vollrath ◽

Anja Schallon ◽

Lutz Tauhardt ◽

Kristian Kempe ◽

...

Keyword(s):

Gene Delivery ◽

High Throughput ◽

Nonviral Gene Delivery ◽

Structure Property ◽

Structure Property Relationships

Designing Singlet Fission Candidates from Donor-Acceptor Copolymers

10.26434/chemrxiv.11861817.v1 ◽

2020 ◽

Author(s):

Jacob Terence Blaskovits ◽

Maria Fumanal ◽

Sergi Vela ◽

Clemence Corminboeuf

Keyword(s):

Molecular Design ◽

Crystal Packing ◽

Cost Effective ◽

Frontier Molecular Orbital ◽

Structure Property ◽

Singlet Fission ◽

Large Databases ◽

Donor Acceptor

Singlet Fission (SF) has demonstrated significant promise for boosting the power conversion efficiency (PCE) of solar cells. Traditionally, SF is targeted as an intermolecular process, however its dependence on crystal packing makes molecular design difficult. In contrast, intramolecular SF (iSF) enables the exploration of tunable bi-chromophoric systems following well-defined structure-property relationships. In this work, we propose a set of parameters to screen conjugated donor-acceptor copolymer candidates with potential iSF behaviour. We focus our analysis on the E(S1)>2E(T1) thermodynamic condition and on the appropriate charge transfer (CT) character of S1. We map the CT character with respect to the frontier molecular orbital (FMO) energies of the constituent monomers, providing a cost-effective protocol for an accelerated screening of promising iSF donor-acceptor pairs, while minimizing the number of computations. These parameters are applied to a chemically diverse, curated library of 81 truncated dimers of synthetically feasible donor-acceptor copolymers. From our dataset, four candidates are flagged for iSF, two of which were previously experimentally reported. This protocol is envisioned to be scaled up for the high-throughput screening of large databases of donor-acceptor dimers for the design and identification of conjugated polymers capable of iSF.