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  1. Article ; Online: I May Not Have Symptoms, but COVID-19 Is a Huge Headache.

    Cranford, Steven W

    Matter

    2020  Volume 2, Issue 5, Page(s) 1068–1071

    Abstract: The COVID-19 pandemic was an unprecedented surprise, to say the least. Academia is rooted in group assemblies - from classroom to conferences - which were promptly cancelled and/or shifted to remote efforts. Here are some perspectives from Professors ... ...

    Abstract The COVID-19 pandemic was an unprecedented surprise, to say the least. Academia is rooted in group assemblies - from classroom to conferences - which were promptly cancelled and/or shifted to remote efforts. Here are some perspectives from Professors involved.
    Keywords covid19
    Language English
    Publishing date 2020-03-31
    Publishing country United States
    Document type News
    ISSN 2590-2385
    ISSN (online) 2590-2385
    DOI 10.1016/j.matt.2020.03.017
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: I May Not Have Symptoms, but COVID-19 Is a Huge Headache

    Cranford, Steven W.

    Matter

    2020  Volume 2, Issue 5, Page(s) 1068–1071

    Keywords covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ISSN 2590-2385
    DOI 10.1016/j.matt.2020.03.017
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article: I May Not Have Symptoms, but COVID-19 Is a Huge Headache

    Cranford, Steven W

    Abstract: The COVID-19 pandemic was an unprecedented surprise, to say the least. Academia is rooted in group assemblies - from classroom to conferences - which were promptly cancelled and/or shifted to remote efforts. Here are some perspectives from Professors ... ...

    Abstract The COVID-19 pandemic was an unprecedented surprise, to say the least. Academia is rooted in group assemblies - from classroom to conferences - which were promptly cancelled and/or shifted to remote efforts. Here are some perspectives from Professors involved.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #23840
    Database COVID19

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  4. Article: Thermal stability of idealized folded carbyne loops.

    Cranford, Steven W

    Nanoscale research letters

    2013  Volume 8, Issue 1, Page(s) 490

    Abstract: Self-unfolding items provide a practical convenience, wherein ring-like frames are contorted into a state of equilibrium and subsequently  pop up' or deploy when perturbed from a folded structure. Can the same process be exploited at the molecular scale? ...

    Abstract Self-unfolding items provide a practical convenience, wherein ring-like frames are contorted into a state of equilibrium and subsequently  pop up' or deploy when perturbed from a folded structure. Can the same process be exploited at the molecular scale? At the limiting scale is a closed chain of single atoms, used here to investigate the limits of stability of such folded ring structures via full atomistic molecular dynamics. Carbyne is a one-dimensional carbon allotrope composed of sp-hybridized carbon atoms. Here, we explore the stability of idealized carbyne loops as a function of chain length, curvature, and temperature, and delineate an effective phase diagram between folded and unfolded states. We find that while overall curvature is reduced, in addition to torsional and self-adhesive energy barriers, a local increase in curvature results in the largest impedance to unfolding.
    Language English
    Publishing date 2013-11-20
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2253244-4
    ISSN 1556-276X ; 1931-7573
    ISSN (online) 1556-276X
    ISSN 1931-7573
    DOI 10.1186/1556-276X-8-490
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Increasing silk fibre strength through heterogeneity of bundled fibrils.

    Cranford, Steven W

    Journal of the Royal Society, Interface

    2013  Volume 10, Issue 82, Page(s) 20130148

    Abstract: Can naturally arising disorder in biological materials be beneficial? Materials scientists are continuously attempting to replicate the exemplary performance of materials such as spider silk, with detailed techniques and assembly procedures. At the same ... ...

    Abstract Can naturally arising disorder in biological materials be beneficial? Materials scientists are continuously attempting to replicate the exemplary performance of materials such as spider silk, with detailed techniques and assembly procedures. At the same time, a spider does not precisely machine silk-imaging indicates that its fibrils are heterogeneous and irregular in cross section. While past investigations either focused on the building material (e.g. the molecular scale protein sequence and behaviour) or on the ultimate structural component (e.g. silk threads and spider webs), the bundled structure of fibrils that compose spider threads has been frequently overlooked. Herein, I exploit a molecular dynamics-based coarse-grain model to construct a fully three-dimensional fibril bundle, with a length on the order of micrometres. I probe the mechanical behaviour of bundled silk fibrils with variable density of heterogenic protrusions or globules, ranging from ideally homogeneous to a saturated distribution. Subject to stretching, the model indicates that cooperativity is enhanced by contact through low-force deformation and shear 'locking' between globules, increasing shear stress transfer by up to 200 per cent. In effect, introduction of a random and disordered structure can serve to improve mechanical performance. Moreover, addition of globules allows a tuning of free volume, and thus the wettability of silk (with implications for supercontraction). These findings support the ability of silk to maintain near-molecular-level strength at the scale of silk threads, and the mechanism could be easily adopted as a strategy for synthetic fibres.
    MeSH term(s) Animals ; Molecular Dynamics Simulation ; Silk/chemistry ; Spiders ; Stress, Mechanical
    Chemical Substances Silk
    Language English
    Publishing date 2013-03-13
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2156283-0
    ISSN 1742-5662 ; 1742-5689
    ISSN (online) 1742-5662
    ISSN 1742-5689
    DOI 10.1098/rsif.2013.0148
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article: Mapping temperature and confinement dependence of carbyne formation within carbon nanotubes

    Deng, Yichen / Cranford, Steven W

    Carbon. 2019 Jan., v. 141

    2019  

    Abstract: Single atomistic chains of carbon – a.k.a. carbyne – are of great interest due to their attractive properties. One route of proposed synthesis is exploiting the interior of a carbon nanotube, enabling sufficient alignment and affable temperature ... ...

    Abstract Single atomistic chains of carbon – a.k.a. carbyne – are of great interest due to their attractive properties. One route of proposed synthesis is exploiting the interior of a carbon nanotube, enabling sufficient alignment and affable temperature conditions for chain growth. Here, we delineate the optimal conditions for growth by means of full atomistic modeling of sequential carbon reactions inside single walled carbon nanotubes (SWCNTs). Seeding the interior of a SWCNT with free carbons, we vary the nanotube diameters and temperature, and compare the resulting chain lengths. We systematically study the affecting factors of carbyne synthesis, investigating the effects of temperature, confinement (via nanotube diameter) and alignment (using polymer shape metrics). We verify with prior experimental studies that carbyne can be successfully synthesized when the inner diameter is less than approximately 9 Å and temperature is higher than 500 K. Additionally, we map the chain length with respect to the nanotube diameter and the temperature and propose a simple empirical/phenomenological relation to predict growth rate based on classical collision theory with a modified Arrhenius relation.
    Keywords carbon ; carbon nanotubes ; models ; polymers ; sowing ; temperature
    Language English
    Dates of publication 2019-01
    Size p. 209-217.
    Publishing place Elsevier Ltd
    Document type Article
    ISSN 0008-6223
    DOI 10.1016/j.carbon.2018.09.054
    Database NAL-Catalogue (AGRICOLA)

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  7. Article ; Online: Ranking of Molecular Biomarker Interaction with Targeted DNA Nucleobases via Full Atomistic Molecular Dynamics.

    Zhang, Wenjun / Wang, Ming L / Cranford, Steven W

    Scientific reports

    2016  Volume 6, Page(s) 18659

    Abstract: DNA-based sensors can detect disease biomarkers, including acetone and ethanol for diabetes and H2S for cardiovascular diseases. Before experimenting on thousands of potential DNA segments, we conduct full atomistic steered molecular dynamics (SMD) ... ...

    Abstract DNA-based sensors can detect disease biomarkers, including acetone and ethanol for diabetes and H2S for cardiovascular diseases. Before experimenting on thousands of potential DNA segments, we conduct full atomistic steered molecular dynamics (SMD) simulations to screen the interactions between different DNA sequences with targeted molecules to rank the nucleobase sensing performance. We study and rank the strength of interaction between four single DNA nucleotides (Adenine (A), Guanine (G), Cytosine (C), and Thymine (T)) on single-stranded DNA (ssDNA) and double-stranded DNA (dsDNA) with acetone, ethanol, H2S and HCl. By sampling forward and reverse interaction paths, we compute the free-energy profiles of eight systems for the four targeted molecules. We find that dsDNA react differently than ssDNA to the targeted molecules, requiring more energy to move the molecule close to DNA as indicated by the potential of mean force (PMF). Comparing the PMF values of different systems, we obtain a relative ranking of DNA base for the detection of each molecule. Via the same procedure, we could generate a library of DNA sequences for the detection of a wide range of chemicals. A DNA sensor array built with selected sequences differentiating many disease biomarkers can be used in disease diagnosis and monitoring.
    MeSH term(s) Acetone/analysis ; Acetone/chemistry ; Adenine/chemistry ; Biomarkers/analysis ; Biomarkers/chemistry ; Biosensing Techniques/instrumentation ; Biosensing Techniques/methods ; Cardiovascular Diseases/diagnosis ; Cardiovascular Diseases/metabolism ; Cardiovascular Diseases/physiopathology ; Cytosine/chemistry ; DNA, Single-Stranded/chemistry ; Diabetes Mellitus/diagnosis ; Diabetes Mellitus/metabolism ; Diabetes Mellitus/physiopathology ; Electrochemical Techniques ; Ethanol/analysis ; Ethanol/chemistry ; Exhalation ; Guanine/chemistry ; Humans ; Hydrochloric Acid/analysis ; Hydrochloric Acid/chemistry ; Hydrogen Sulfide/analysis ; Hydrogen Sulfide/chemistry ; Molecular Dynamics Simulation ; Pancreatitis, Chronic/diagnosis ; Pancreatitis, Chronic/metabolism ; Pancreatitis, Chronic/physiopathology ; Thermodynamics ; Thymine/chemistry
    Chemical Substances Biomarkers ; DNA, Single-Stranded ; Acetone (1364PS73AF) ; Ethanol (3K9958V90M) ; Guanine (5Z93L87A1R) ; Cytosine (8J337D1HZY) ; Adenine (JAC85A2161) ; Thymine (QR26YLT7LT) ; Hydrochloric Acid (QTT17582CB) ; Hydrogen Sulfide (YY9FVM7NSN)
    Language English
    Publishing date 2016-01-11
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/srep18659
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Sparse fulleryne structures enhance potential hydrogen storage and mobility

    Hug, Colin / Cranford, Steven W

    Journal of materials chemistry A. 2017 Oct. 17, v. 5, no. 40

    2017  

    Abstract: Carbon-based platforms for hydrogen storage are attractive due to the stability of carbon allotropes, as well as the energetically efficient physisorption mechanisms of hydrogen to carbon surfaces. Hydrogen adsorption on fullerenes, graphene, and carbon ... ...

    Abstract Carbon-based platforms for hydrogen storage are attractive due to the stability of carbon allotropes, as well as the energetically efficient physisorption mechanisms of hydrogen to carbon surfaces. Hydrogen adsorption on fullerenes, graphene, and carbon nanotubes have been well studied, and it is known that the hydrogen storage is limited by the accessible surface area. Here, we propose a novel fullerene-like molecule—a so-called fulleryne—to increase potential hydrogen storage capacity of carbon-based systems. Fullerynes are spherical molecules characterized by acetylenic substitution in the aromatic bond structure of fullerenes. The result is a less dense, more porous structure. Here, via full atomistic molecular dynamics (MD) simulation, we characterize the energetic stability and properties of fullerynes (single acetylenic link) and fullerdiynes (a double acetylenic link), including self-adhesion and bulk modulus, and compare to fullerenes. We then quantify hydrogen (H2) adsorption energy, and assess the storage capacity (via accessible surface area) and mobility (via hydrogen diffusivity). We find that the sparse, lightweight fullerdiyne systems has relatively high specific hydrogen accessible surface area, near equivalent adsorption energy as graphene/fullerene, and facilitates hydrogen diffusion by enabling motion through the interior of the spherical structure.
    Keywords adsorption ; carbon nanotubes ; diffusivity ; energy ; fullerene ; graphene ; hydrogen ; molecular dynamics ; surface area
    Language English
    Dates of publication 2017-1017
    Size p. 21223-21233.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ZDB-ID 2702232-8
    ISSN 2050-7496 ; 2050-7488
    ISSN (online) 2050-7496
    ISSN 2050-7488
    DOI 10.1039/c7ta05387h
    Database NAL-Catalogue (AGRICOLA)

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  9. Article ; Online: Mutable polyelectrolyte tube arrays: mesoscale modeling and lateral force microscopy.

    Cranford, Steven W / Han, Lin / Ortiz, Christine / Buehler, Markus J

    Soft matter

    2017  Volume 13, Issue 33, Page(s) 5543–5557

    Abstract: In this study, the pH-dependent friction of layer-by-layer assemblies of poly(allylamine hydrochloride) and poly(acrylic acid) (PAH/PAA) are quantified for microtube array structures via experimental and simulated lateral force microscopy (LFM). A novel ... ...

    Abstract In this study, the pH-dependent friction of layer-by-layer assemblies of poly(allylamine hydrochloride) and poly(acrylic acid) (PAH/PAA) are quantified for microtube array structures via experimental and simulated lateral force microscopy (LFM). A novel coarse-grain tube model is developed, utilizing a molecular dynamics (MD) framework with a Hertzian soft contact potential (such that F ∼ δ
    Language English
    Publishing date 2017-08-23
    Publishing country England
    Document type Journal Article
    ZDB-ID 2191476-X
    ISSN 1744-6848 ; 1744-683X
    ISSN (online) 1744-6848
    ISSN 1744-683X
    DOI 10.1039/c7sm00864c
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  10. Article ; Online: Mechanical properties and defect sensitivity of diamond nanothreads.

    Roman, Ruth E / Kwan, Kenny / Cranford, Steven W

    Nano letters

    2015  Volume 15, Issue 3, Page(s) 1585–1590

    Abstract: One of the newest carbon allotropes synthesized are diamond nanothreads. Using molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension (14.9%), and bending rigidity (5.35 × 10(-28) N·m(2)). The 1D nature of the nanothread ... ...

    Abstract One of the newest carbon allotropes synthesized are diamond nanothreads. Using molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension (14.9%), and bending rigidity (5.35 × 10(-28) N·m(2)). The 1D nature of the nanothread results in a tenacity of 4.1 × 10(7) N·m/kg, exceeding nanotubes and graphene. As the thread consists of repeating Stone-Wales defects, through steered molecular dynamics (SMD), we explore the effect of defect density on the strength, stiffness, and extension of the system.
    Language English
    Publishing date 2015-02-23
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1530-6992
    ISSN (online) 1530-6992
    DOI 10.1021/nl5041012
    Database MEDical Literature Analysis and Retrieval System OnLINE

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