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  1. Article ; Online: Phase transitions of fluorotelomer alcohols at the water|alkane interface studied

    Burrows, Stephen A / Shon, Jang Won / Peychev, Boyan / Slavchov, Radomir I / Smoukov, Stoyan K

    Soft matter

    2024  Volume 20, Issue 10, Page(s) 2243–2257

    Abstract: Fluorosurfactants are long-lasting environmental pollutants that accumulate at interfaces ranging from aerosol droplet surfaces to cell membranes. Modeling of adsorption-based removal technologies for fluorosurfactants requires accurate simulation ... ...

    Abstract Fluorosurfactants are long-lasting environmental pollutants that accumulate at interfaces ranging from aerosol droplet surfaces to cell membranes. Modeling of adsorption-based removal technologies for fluorosurfactants requires accurate simulation methods which can predict their adsorption isotherm and monolayer structure. Fluorotelomer alcohols with one or two methylene groups adjacent to the alcohol (7 : 1 FTOH and 6 : 2 FTOH, respectively) are investigated using the OPLS-AA force field at the water|hexane interface, varying the interfacial area per surfactant. The acquired interfacial pressure isotherms and monolayer phase behavior are compared with previous experimental results. The results are consistent with the experimental data inasmuch as, at realistic adsorption densities, only 7 : 1 FTOH shows a phase transition between liquid-expanded (LE) and 2D crystalline phases. Structures of the LE and crystalline phases are in good agreement with the sticky disc and Langmuir defective crystal models, respectively, used previously to interpret experimental data. Interfacial pressure of the LE phase agrees well with experiment, and sticky disc interaction parameters indicate no 2D LE-gas transition is present for either molecule. Conformation analysis reveals 7 : 1 FTOH favors conformers where the OH dipole is perpendicular to the molecular backbone, such that the crystalline phase is stabilized when these dipoles align.
    Language English
    Publishing date 2024-03-06
    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/d3sm01444d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Structure of the Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulation.

    Burrows, Stephen A / Lin, E Emily / Cholakova, Diana / Richardson, Sam / Smoukov, Stoyan K

    The journal of physical chemistry. B

    2023  Volume 127, Issue 36, Page(s) 7772–7784

    Abstract: Rotator phases are rotationally disordered plastic crystals, some of which can form upon freezing of alkane at alkane-water interfaces. Existing X-ray diffraction studies show only partial unit cell information for rotator phases of some alkanes. This ... ...

    Abstract Rotator phases are rotationally disordered plastic crystals, some of which can form upon freezing of alkane at alkane-water interfaces. Existing X-ray diffraction studies show only partial unit cell information for rotator phases of some alkanes. This includes the rotator phase of
    Language English
    Publishing date 2023-08-30
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.3c02027
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: End-to-end system for rapid and sensitive early-detection of SARS-CoV-2 for resource-poor and field-test environments using a $51 lab-in-a-backpack.

    Lin, E Emily / Razzaque, Umar A / Burrows, Stephen A / Smoukov, Stoyan K

    PloS one

    2022  Volume 17, Issue 1, Page(s) e0259886

    Abstract: COVID-19 has exposed stark inequalities between resource-rich and resource-poor countries. International UN- and WHO-led efforts, such as COVAX, have provided SARS-CoV-2 vaccines but half of African countries have less than 2% vaccinated in their ... ...

    Abstract COVID-19 has exposed stark inequalities between resource-rich and resource-poor countries. International UN- and WHO-led efforts, such as COVAX, have provided SARS-CoV-2 vaccines but half of African countries have less than 2% vaccinated in their population, and only 15 have reached 10% by October 2021, further disadvantaging local economic recovery. Key for this implementation and preventing further mutation and spread is the frequency of voluntary [asymptomatic] testing. It is limited by expensive PCR and LAMP tests, uncomfortable probes deep in the throat or nose, and the availability of hardware to administer in remote locations. There is an urgent need for an inexpensive "end-to-end" system to deliver sensitive and reliable, non-invasive tests in resource-poor and field-test conditions. We introduce a non-invasive saliva-based LAMP colorimetric test kit and a $51 lab-in-a-backpack system that detects as few as 4 viral RNA copies per μL. It consists of eight chemicals, a thermometer, a thermos bottle, two micropipettes and a 1000-4000 rcf electronically operated centrifuge made from recycled computer hard drives (CentriDrive). The centrifuge includes a 3D-printed rotor and a 12 V rechargeable Li-ion battery, and its 12 V standard also allows wiring directly to automobile batteries, to enable field-use of this and other tests in low infrastructure settings. The test takes 90 minutes to process 6 samples and has reagent costs of $3.5 per sample. The non-invasive nature of saliva testing would allow higher penetration of testing and wider adoption of the test across cultures and settings (including refugee camps and disaster zones). The attached graphical procedure would make the test suitable for self-testing at home, performing it in the field, or in mobile testing centers by minimally trained staff.
    MeSH term(s) COVID-19/diagnosis ; COVID-19/virology ; COVID-19 Nucleic Acid Testing/economics ; COVID-19 Nucleic Acid Testing/methods ; Colorimetry ; Humans ; Molecular Diagnostic Techniques/economics ; Molecular Diagnostic Techniques/instrumentation ; Molecular Diagnostic Techniques/methods ; Nucleic Acid Amplification Techniques/economics ; Nucleic Acid Amplification Techniques/instrumentation ; Nucleic Acid Amplification Techniques/methods ; Point-of-Care Systems ; RNA, Viral/analysis ; RNA, Viral/metabolism ; SARS-CoV-2/genetics ; SARS-CoV-2/isolation & purification ; Saliva/virology
    Chemical Substances RNA, Viral
    Language English
    Publishing date 2022-01-26
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2267670-3
    ISSN 1932-6203 ; 1932-6203
    ISSN (online) 1932-6203
    ISSN 1932-6203
    DOI 10.1371/journal.pone.0259886
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Extension of the TraPPE Force Field for Battery Electrolyte Solvents.

    Luo, Zhifen / Burrows, Stephen A / Smoukov, Stoyan K / Fan, Xiaoli / Boek, Edo S

    The journal of physical chemistry. B

    2023  Volume 127, Issue 10, Page(s) 2224–2236

    Abstract: Optimizing electrolyte formulations is key to improving performance of Li-/Na-ion batteries, where transport properties (diffusion coefficient, viscosity) and permittivity need to be predicted as functions of temperature, salt concentration and solvent ... ...

    Abstract Optimizing electrolyte formulations is key to improving performance of Li-/Na-ion batteries, where transport properties (diffusion coefficient, viscosity) and permittivity need to be predicted as functions of temperature, salt concentration and solvent composition. More efficient and reliable simulation models are urgently needed, owing to the high cost of experimental methods and the lack of united-atom molecular dynamics force fields validated for electrolyte solvents. Here the computationally efficient TraPPE united-atom force field is extended to be compatible with carbonate solvents, optimizing the charges and dihedral potential. Computing the properties of electrolyte solvents, ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), diethyl carbonate (DEC), and dimethoxyethane (DME), we observe that the average absolute errors in the density, self-diffusion coefficient, permittivity, viscosity, and surface tension are approximately 15% of the corresponding experimental values. Results compare favorably to all-atom CHARMM and OPLS-AA force fields, offering computational performance improvement of at least 80%. We further use TraPPE to predict the structure and properties of LiPF
    Language English
    Publishing date 2023-03-02
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.2c06993
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Virtual voids method to generate low-density microporous carbon structures using quenched molecular dynamics simulation

    Luo, Zhifen / Burrows, Stephen A. / Fan, Xiaoli / Smoukov, Stoyan K. / Boek, Edo S.

    Carbon. 2021 Oct. 15, v. 183

    2021  

    Abstract: The creation and properties of porous carbons are of extreme importance for optimizing the performance of battery and supercapacitor electrodes, as well as vehicular hydrogen storage. Atomistic simulation methods with reactive potentials have shown ... ...

    Abstract The creation and properties of porous carbons are of extreme importance for optimizing the performance of battery and supercapacitor electrodes, as well as vehicular hydrogen storage. Atomistic simulation methods with reactive potentials have shown promise to create realistic porous carbon structures. However, such models have been unable to reproduce low-density microporous carbon structures due to clustering of atoms in high density regions, resulting in a small number of mesopores. Here we present a new method using virtual voids, generating excluded volume by a soft repulsive potential which is progressively decoupled from the carbon atoms. This allows us to prevent densification and to create disordered carbon models with porosities up to 90%. We vary the size and density of the virtual voids and show that the mean of the pore size distribution and the accessible surface area can be controlled. By choosing the desired porosity and virtual void size, we create amorphous carbon models with mean pore sizes ranging from 10 to 32 Å, which agree favorably with experimental pore sizes for low-density microporous carbons.
    Keywords batteries ; carbon ; electrochemical capacitors ; hydrogen ; molecular dynamics ; porosity ; porous media ; surface area
    Language English
    Dates of publication 2021-1015
    Size p. 438-448.
    Publishing place Elsevier Ltd
    Document type Article
    ISSN 0008-6223
    DOI 10.1016/j.carbon.2021.07.005
    Database NAL-Catalogue (AGRICOLA)

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  6. Article ; Online: Benchmarking of Molecular Dynamics Force Fields for Solid-Liquid and Solid-Solid Phase Transitions in Alkanes.

    Burrows, Stephen A / Korotkin, Ivan / Smoukov, Stoyan K / Boek, Edo / Karabasov, Sergey

    The journal of physical chemistry. B

    2021  Volume 125, Issue 19, Page(s) 5145–5159

    Abstract: Accurate prediction of alkane phase transitions involving solids is needed to prevent catastrophic pipeline blockages, improve lubrication formulations, smart insulation, and energy storage, as well as bring fundamental understanding to processes such as ...

    Abstract Accurate prediction of alkane phase transitions involving solids is needed to prevent catastrophic pipeline blockages, improve lubrication formulations, smart insulation, and energy storage, as well as bring fundamental understanding to processes such as artificial morphogenesis. However, simulation of these transitions is challenging and therefore often omitted in force field development. Here, we perform a series of benchmarks on seven representative molecular dynamics models (TraPPE, PYS, CHARMM36, L-OPLS, COMPASS, Williams, and the newly optimized Williams 7B), comparing with experimental data for liquid properties, liquid-solid, and solid-solid phase transitions of two prototypical alkanes,
    Language English
    Publishing date 2021-03-16
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.0c07587
    Database MEDical Literature Analysis and Retrieval System OnLINE

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