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 Author:
 Mah, Adeline Huizhen; Laws, Travis; Li, Wei; Mei, Hao; Brown, Chance C.; Ievlev, Anton; Kumar, Rajeev; Verduzco, Rafael; Stein, Gila E.
 Source:
 Macromolecules 2019 v.52 no.4 pp. 15261535
 ISSN:
 15205835
 Subject:
 mathematical theory, etc ; additives; polystyrenes; thermodynamics; Show all 4 Subjects
 Abstract:
 ... We present a combined experimental and computational study of surface segregation in thin films of nearly athermal blends of linear and bottlebrush polymers. The lengths of bottlebrush backbone (Nb), bottlebrush side chain (Nₛc), and linear polystyrene host (Nₘ) are systematically varied to examine the effects of polymer architecture on phase behavior. From the experiments, combinations of archite ...
 DOI:
 10.1021/acs.macromol.8b02242

http://dx.doi.org/10.1021/acs.macromol.8b02242
 Author:
 Zhang, Qi; Qiang, Yicheng; Duan, Chao; Li, Weihua
 Source:
 Macromolecules 2019 v.52 no.7 pp. 27482758
 ISSN:
 15205835
 Subject:
 mathematical theory, etc ; composite polymers; physical phases; topology; Show all 4 Subjects
 Abstract:
 ... Linear ABC triblock copolymers with frustrated interactions of χACN ≪ χABN ∼ χBCN can selfassemble into double and triplehelical superstructures, where the B blocks form the helical domains wrapping around hexagonally packed A core cylinders in a C matrix. It has been argued that larger length ratio between the B helices and the A cylinder tends to form a larger number of helices on each cylind ...
 DOI:
 10.1021/acs.macromol.9b00110

http://dx.doi.org/10.1021/acs.macromol.9b00110
 Author:
 Zhao, Mingtian; Li, Weihua
 Source:
 Macromolecules 2019 v.52 no.4 pp. 18321842
 ISSN:
 15205835
 Subject:
 mathematical theory, etc ; asymmetry; composite polymers; energy; Show all 4 Subjects
 Abstract:
 ... Formation of complex Frank–Kasper spherical phases from the selfassembly of block copolymers has attracted renewed interest. In this work, we have studied the emergence and stability of the Laves phases (C14 and C15), belonging to the class of Frank–Kasper phases, in the binary blend of AB₄ miktoarm star block copolymers and Ahomopolymer using selfconsistent field theory. Neat AB₄ copolymer wit ...
 DOI:
 10.1021/acs.macromol.8b02407

http://dx.doi.org/10.1021/acs.macromol.8b02407
 Author:
 O’Suilleabhain, Domhnall; VegaMayoral, Victor; Kelly, Adam G.; Harvey, Andrew; Coleman, Jonathan N.
 Source:
 ACS applied materials & interfaces 2019 v.11 no.8 pp. 85458555
 ISSN:
 19448252
 Subject:
 mathematical theory, etc ; graphene; nanoparticles; nanosheets; transistors; Show all 5 Subjects
 Abstract:
 ... Mixed networks of conducting and nonconducting nanoparticles show promise in a range of applications where fast charge transport is important. While the dependence of network conductivity on the loading level of conductive additive is well understood, little is known about the loading dependence of mobility and carrier density. This is particularly important as the addition of graphene might lead ...
 DOI:
 10.1021/acsami.8b21416

http://dx.doi.org/10.1021/acsami.8b21416
 Author:
 Subasinghege Don, Visal; David, Rolf; Du, Pu; Milet, Anne; Kumar, Revati
 Source:
 TheJournal of physical chemistry 2019 v.123 no.7 pp. 16361649
 ISSN:
 15205207
 Subject:
 mathematical theory, etc ; graphene oxide; molecular dynamics; Show all 3 Subjects
 Abstract:
 ... The graphene oxide (GO)–water interface was simulated using Born–Oppenheimer molecular dynamics (BOMD) simulations with two different functionals, namely, revPBED3 and BLYPD2, as well as a commonly used classical force field, namely, OPLSAA. A number of different order parameters, including the orientation of the interfacial water molecules near the aromatic region of the GO surface as well as ...
 DOI:
 10.1021/acs.jpcb.8b10987

http://dx.doi.org/10.1021/acs.jpcb.8b10987
 Author:
 Shetty, Shreya; Gomez, Enrique D.; Milner, Scott T.
 Source:
 Macromolecules 2019 v.52 no.2 pp. 528534
 ISSN:
 15205835
 Subject:
 mathematical theory, etc ; melting; molecular dynamics; polymers; temperature; Show all 5 Subjects
 Abstract:
 ... Classic experiments show that polybutadiene oligomers align in a network of stretched chains. Furthermore, the oligomers orient almost as strongly as the network, which suggests a large nematic coupling, despite polybutadiene being a flexible polymer. Here, we combine selfconsistent field theory (SCFT) and atomistic molecular dynamics (MD) simulations of polymer chains under tension to obtain the ...
 DOI:
 10.1021/acs.macromol.8b02209

http://dx.doi.org/10.1021/acs.macromol.8b02209
 Author:
 Mower, Ethan B.; Strain, Walt; Rice, Leonard; McCormick, Loralee
 Source:
 Journal of applied aquaculture 2018 v.30 no.1 pp. 9096
 ISSN:
 15450805
 Subject:
 mathematical theory, etc ; fish; protocols; Show all 3 Subjects
 Abstract:
 ... The most common way of counting fish is to use subsampling to determine the number of fish/lb. (weight count) and use weight measurements instead of counting individual fish. We compared differences in methods commonly used to determine weight counts. We found that none of the methods differed from each other and the mean weight counts remained close to the true weight count. Number of samples req ...
 DOI:
 10.1080/10454438.2017.1406421

http://dx.doi.org/10.1080/10454438.2017.1406421
 Author:
 Saad, Ahmed A.; Faddel, Samy; Mohammed, Osama
 Source:
 Applied energy 2019 v.243 pp. 5770
 ISSN:
 03062619
 Subject:
 mathematical theory, etc ; algorithms; electric potential difference; electrical equipment; models; protocols; Show all 6 Subjects
 Abstract:
 ... The reliable performance of the smart grid is a function of the configuration and cyberphysical nature of its constituting systems. Recent public reports showed that there is an increasing rate of attacks on the power systems and that the savvy attackers are now capable of obscuring themselves from conventional intrusion detection systems, bringing about serious threats. Therefore, this work prop ...
 DOI:
 10.1016/j.apenergy.2019.03.185

https://dx.doi.org/10.1016/j.apenergy.2019.03.185
 Author:
 Liu, Jimmy V.; GarcíaCervera, Carlos J.; Delaney, Kris T.; Fredrickson, Glenn H.
 Source:
 Macromolecules 2019 v.52 no.7 pp. 28782888
 ISSN:
 15205835
 Subject:
 mathematical theory, etc ; composite polymers; melting; models; prediction; thermodynamics; Show all 6 Subjects
 Abstract:
 ... Selfconsistent field theory (SCFT) is a versatile framework for investigating selfassembly and thermodynamic properties in broad classes of polymer systems. Nonetheless, it is expensive to implement in higher space dimensions d as propagator fields of d + 1 dimensions must be resolved in a numerical SCFT simulation. In principle, SCFT can be exactly reduced to a phase field (or density functiona ...
 DOI:
 10.1021/acs.macromol.9b00194

http://dx.doi.org/10.1021/acs.macromol.9b00194
 Author:
 Zhou, Yang; Huang, Kaijin; Zhou, Lingjun; Cheng, Xiaomin; Xu, Ming; Tong, Hao; Miao, Xiangshui
 Source:
 RSC advances 2019 v.9 no.17 pp. 94579461
 ISSN:
 20462069
 Subject:
 mathematical theory, etc ; bismuth; phase transition; thermal conductivity; thermal diffusivity; Show all 5 Subjects
 Abstract:
 ... The thermal conductivities of GeTe/Bi₂Te₃ superlatticelike materials are calculated based on density functional perturbation theory (DFPT) and measured using a 3ω method. The calculated results show that the lattice thermal conductivity or thermal diffusivity of GeTe/Bi₂Te₃ superlatticelike materials significantly decrease due to the effects of interfaces and Bi atoms in Bi₂Te₃. Our measured res ...
 DOI:
 10.1039/c9ra01485c

http://dx.doi.org/10.1039/c9ra01485c
 Author:
 Jain, Swati; Saju, Sera; Petingi, Louis; Schlick, Tamar
 Source:
 Methods 2019
 ISSN:
 10462023
 Subject:
 mathematical theory, etc ; RNA; algorithms; databases; graphs; nucleotide sequences; topology; trees; Show all 8 Subjects
 Abstract:
 ... Exploring novel RNA topologies is imperative for understanding RNA structure and pursuing its design. Our RNAAsGraphs (RAG) approach exploits graph theory tools and uses coarsegrained tree and dual graphs to represent RNA helices and loops by vertices and edges. Only dual graphs represent pseudoknotted RNAs fully. Here we develop a dual graph enumeration algorithm to generate an expanded librar ...
 DOI:
 10.1016/j.ymeth.2019.03.022

https://dx.doi.org/10.1016/j.ymeth.2019.03.022
 Author:
 Rakyta, P.; Alanazy, A.; Kormányos, A.; Tajkov, Z.; Kukucska, G.; Koltai, J.; Sangtarash, S.; Sadeghi, H.; Cserti, J.; Lambert, C. J.
 Source:
 Journal of physical chemistry 2019 v.123 no.11 pp. 68126822
 ISSN:
 19327455
 Subject:
 mathematical theory, etc ; electrical conductivity; electrodes; physical chemistry; superconductivity; synthesis; Show all 6 Subjects
 Abstract:
 ... When a single molecule is connected to external electrodes by linker groups, the connectivity of the linkers to the molecular core can be controlled to atomic precision by appropriate chemical synthesis. Recently, the connectivity dependence of the electrical conductance and Seebeck coefficient of single molecules has been investigated both theoretically and experimentally. Here, we study the conn ...
 DOI:
 10.1021/acs.jpcc.8b11161

http://dx.doi.org/10.1021/acs.jpcc.8b11161
 Author:
 Wang, Xiaopeng; Liu, Xingyu; Tom, Rithwik; Cook, Cameron; Schatschneider, Bohdan; Marom, Noa
 Source:
 Journal of physical chemistry 2019 v.123 no.10 pp. 58905899
 ISSN:
 19327455
 Subject:
 mathematical theory, etc ; chemical interactions; crystals; equations; gases; solar energy; thermodynamics; Show all 7 Subjects
 Abstract:
 ... Singlet fission (SF), a spinconserving process where one singlet exciton is converted into two triplet excitons, may improve the efficiency of organic photovoltaics. Only a few materials have been experimentally observed to undergo intermolecular SF, most of which are acenes and their derivatives. Using manybody perturbation theory in the GW approximation and the Bethe–Salpeter equation, we syst ...
 DOI:
 10.1021/acs.jpcc.8b12549

http://dx.doi.org/10.1021/acs.jpcc.8b12549
 Author:
 Simiu, Emil; Potra, Florian A.; Nandi, Tarak N.
 Source:
 Boundarylayer meteorology 2019 v.170 no.2 pp. 349355
 ISSN:
 00068314
 Subject:
 mathematical theory, etc ; atmospheric sciences; friction velocity; mathematical models; turbulent flow; Show all 5 Subjects
 Abstract:
 ... We briefly assess approaches used to date for the estimation of the longitudinal integral turbulence scale [Formula: see text] in the nearneutral atmospheric surface layer, and propose an approach based on recent theory and measurements. A closedform expression is derived according to which [Formula: see text] is proportional to the height z above the surface. The factor of proportionality depen ...
 DOI:
 10.1007/s1054601804004

https://dx.doi.org/10.1007/s1054601804004
 Author:
 Nikolova, Valia; Cheshmedzhieva, Diana; Ilieva, Sonia; Galabov, Boris
 Source:
 Journal of organic chemistry 2019 v.84 no.4 pp. 19081915
 ISSN:
 15206904
 Subject:
 mathematical theory, etc ; benzene; carbon; chemical reactions; chemical structure; organic chemistry; Show all 6 Subjects
 Abstract:
 ... The performance of four frequently employed population analysis methods is assessed by comparisons with experimentally derived properties of monosubstituted benzene derivatives. The analysis is based on the expected dependence between site reactivities and electron densities at the respective ring carbon atoms. The correspondence between charges obtained from Mulliken, NPA, Hirshfeld, and QTAIM ap ...
 DOI:
 10.1021/acs.joc.8b02908

http://dx.doi.org/10.1021/acs.joc.8b02908
 Author:
 Hannon, Adam F.; Joseph Kline, R.; DeLongchamp, Dean
 Source:
 Journal of polymer science 2019 v.57 no.1 pp. 2939
 ISSN:
 08876266
 Subject:
 mathematical theory, etc ; composite polymers; computational methodology; models; polymerization; Show all 5 Subjects
 Abstract:
 ... A wormlike chain model for rod type blocks in a rod‐coil diblock copolymer is implemented in the self‐consistent field theory (SCFT) formalism. A pseudo‐spectral method is used to solve for the single‐chain partition function of this copolymer system. Orientation degrees of freedom are discretized using Lebedev sphere rules such that orientation integrations are carried out through a Lebedev quadr ...
 DOI:
 10.1002/polb.24745

http://dx.doi.org/10.1002/polb.24745
 Author:
 Frei, Sven; Azizian, Morvarid; Grant, Stanley B.; Zlotnik, Vitaly A.; Toundykov, Daniel
 Source:
 Environmental modelling & software 2019 v.111 pp. 375385
 ISSN:
 13648152
 Subject:
 mathematical theory, etc ; biogeochemical cycles; hyporheic zone; stream channels; topography; Show all 5 Subjects
 Abstract:
 ... Hyporheic flow and nutrient turnover in hyporheic systems are strongly influenced by instream bedforms. An accurate representation of topographical variations of the streamstreambed interface is therefore essential in analytical models in order to represent the couplings between hydrological and biogeochemical processes correctly. The classical Toth approach replaces the streambed surface topogr ...
 DOI:
 10.1016/j.envsoft.2018.09.015

https://dx.doi.org/10.1016/j.envsoft.2018.09.015
 Author:
 Yamaletdinov, R.D.; Romańczukiewicz, T.; Pershin, Y.V.
 Source:
 Carbon 2019 v.141 pp. 253257
 ISSN:
 00086223
 Subject:
 mathematical theory, etc ; graphene; molecular dynamics; simulation models; topology; Show all 5 Subjects
 Abstract:
 ... We introduce an idea of experimental verification of the counterintuitive negative radiation pressure effect in some classical field theories by means of buckled graphene. In this effect, a monochromatic plane wave interacting with topological solutions pulls these solutions towards the source of radiation. Using extensive molecular dynamics simulations, we investigate the traveling waveinduced m ...
 DOI:
 10.1016/j.carbon.2018.09.032

https://dx.doi.org/10.1016/j.carbon.2018.09.032
 Author:
 Moorad, Jacob; Promislow, Daniel; Silvertown, Jonathan
 Source:
 Trends in ecology & evolution 2019
 ISSN:
 01695347
 Subject:
 mathematical theory, etc ; adults; empirical research; life history; models; mortality; prediction; Show all 7 Subjects
 Abstract:
 ... The evolutionary theory of senescence underpins research in life history evolution and the biology of aging. In 1957 G.C. Williams predicted that higher adult death rates select for earlier senescence and shorter length of life, but preadult mortality does not matter to evolution. This was subsequently interpreted as predicting that senescence should be caused by ‘extrinsic’ sources of mortality. ...
 DOI:
 10.1016/j.tree.2019.02.006

https://dx.doi.org/10.1016/j.tree.2019.02.006
 Author:
 Omidi, S.; Davvaz, B.
 Source:
 Journal of Taibah University for Science 2017 v.11 no.6 pp. 10831094
 ISSN:
 16583655
 Subject:
 mathematical theory
 Abstract:
 ... In the present paper, we introduce the notion of khyperideals on ordered semihyperrings. Then, we investigate some fundamental properties of khyperideals of ordered semihyperrings. Indeed, we define (m, n)hyperideals and (m, n)bihyperideals in ordered semihyperrings and investigate some of their related properties. Moreover, we introduce and analyze the notion of prime (m, n)bihyperideal of ...
 DOI:
 10.1016/j.jtusci.2016.09.001

https://dx.doi.org/10.1016/j.jtusci.2016.09.001