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system theory

Jennifer M Macleod, Josh Lipton-Duffin, Chaoying Fu, Tyler Taerum, Dmitrii F Perepichka, Federico Rosei
Two-dimensional (2D) molecular self-assembly allows for the formation of well-defined supramolecular layers with tailored geometrical, compositional and chemical properties. To date, random intermixing and entropic effects in these systems have largely been associated with crystalline disorder and glassy phases. Here we describe a 2D crystalline self-assembled molecular system that exhibits random incorporation of substitutional molecules. The lattice is formed from a mixture of trimesic acid (TMA) and terthienobenzenetricarboxylic acid (TTBTA), C3-symmetric hydrogen-bonding units of very different sizes (0...
August 14, 2017: ACS Nano
Di Su, Xiaocai Hu, Chaoqing Dong, Jicun Ren
Caspase-3 is a key enzyme executing apoptosis during ontogenesis and homeostasis of multicellular organisms, and is a very important and potential drug target in treatment of apoptosis disturbance. So far, no commercial drugs for caspase-3 are available, and it is urgently necessitated to develop an effective method for caspase-3 activity assay and its inhibitor screening. In this paper, we propose a new method for determination of caspase-3 activity and its inhibition constant by combining single molecule fluorescence correlation spectroscopy (FCS) with a microwell chip...
August 14, 2017: Analytical Chemistry
Daoling Peng, Shaopeng Li, Liang Peng, Feng Long Gu, Weitao Yang
Time-dependent coupled perturbed Hartree-Fock/Density-Functional-Theory (TDHF/TDDFT) approach has been reformulated based on non-orthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency dependent (hyper)polarizabilities have been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules...
August 14, 2017: Journal of Chemical Theory and Computation
Bo Fang, Jiabin Xi, Yingjun Liu, Fan Guo, Zhen Xu, Weiwei Gao, Daoyou Guo, Peigang Li, Chao Gao
The interfacial adhesion between graphene and metals is poor, as metals tend to generate superlubricity on smooth graphene surface. This problem renders the free assembly of graphene and metals to be a big challenge, and therefore, some desired conducting properties (e.g., stable metal-like conductivities in air, lightweight yet flexible conductors, and ultralow temperature coefficient of resistance, TCR) likely being realized by integrating the merits of graphene and metals remains at a theoretical level. This work proposes a wrinkle-stabilized approach to address the poor adhesion between graphene surface and metals...
August 14, 2017: Nanoscale
John A Gomez, Matthias Degroote, Jinmo Zhao, Yiheng Qiu, Gustavo E Scuseria
Our overarching goal is to be able to describe both weak and strong correlation with a single, computationally affordable method without sacrificing important qualities of the wavefunction, e.g. symmetries of the Hamiltonian. We know that coupled cluster theory with low-order excitations is excellent at describing weakly-correlated systems near equilibrium, but breaks down as systems become more strongly correlated. Projected Hartree-Fock on the other hand is inherently capable of describing multireference character, but misses weak correlation...
August 14, 2017: Physical Chemistry Chemical Physics: PCCP
Melody Manchi Chao, Sujata Visaria, Anirban Mukhopadhyay, Rajeev Dehejia
The current study draws on the motivational model of achievement which has been guiding research on the growth mindset intervention (Dweck & Leggett, 1988) and examines how this intervention interacts with incentive systems to differentially influence performance for high- and low-achieving students in Indian schools that serve low-SES communities. Although, as expected, the growth mindset intervention did interact with incentive systems and prior achievement to influence subsequent academic performance, the existing growth mindset framework cannot fully account for the observed effects...
August 14, 2017: Journal of Experimental Psychology. General
Qingyun Hu, Congcong Zhuo, Yong Wang, Chuanjiang Hu, Jianping Lang
An m-phthalic diamide-linked bisporphyrin with a benzylamide substituent has been designed and synthesized. It has two types of carbonyl groups. In the solution of this zinc bisporphyrinate, these carbonyl groups are involved in the formation of two different Zn-O coordination interactions: one is formed between neighboring zinc bisporphyrinates; another is formed within zinc bisporphyrinate. The chirality sensing abilities of this zinc porphyrinate to a number of chiral monoamines have been examined. When zinc bisporphyrinate was mixed with a series of chiral monoamines, the signs of the circular dichroism spectra for the chiral monoamines of the same handedness with an aryl group as the substituent are just opposite to those with an alkyl group as the substituent...
August 14, 2017: Inorganic Chemistry
Suvonil Sinha Ray, Anirban Ghosh, Anindita Shit, Rajat K Chaudhuri, Sudip Chattopadhyay
The present investigation reports on the prospect of using state specific multireference perturbation theory (SSMRPT) with an improved virtual orbital complete active space configuration interaction (IVO-CASCI) reference function (IVO-SSMRPT) to generate potential energy surfaces (PESs) for molecular systems [such as CH4, C2H6, C2H4, H2O2, LiH, and KN] by stretching and breaking of suitable bonds with modest basis sets. We have also revisited the dissociation energy profile of triplet ketene which exhibits a step-like structure in the observed rate...
August 14, 2017: Physical Chemistry Chemical Physics: PCCP
Yu-Cheng Pei, Jean-Lon Chen, Alice M K Wong, Kevin C Tseng
STUDY DESIGN: Case series. EVIDENCE LEVEL: IV (case series). INTRODUCTION: Robot-assisted therapy for upper limb rehabilitation is an emerging research topic and its design process must integrate engineering, neurological pathophysiology, and clinical needs. PURPOSE OF THE STUDY: This study developed/evaluated the usefulness of a novel rehabilitation device, the MirrorPath, designed for the upper limb rehabilitation of patients with hemiplegic stroke...
2017: Frontiers in Neurorobotics
K Huber
The availability of resources including energy, nutrients and (developmental) time has a crucial impact on productivity of farm animals. Availability of energy and nutrients depends on voluntary feed intake and intestinal digestive and absorptive capacity at optimal feeding conditions. Availability of time is provided by the management in animal production. According to the resource allocation theory, resources have to be allocated between maintenance, ontogenic growth, production and reproduction during lifetime...
August 14, 2017: Animal: An International Journal of Animal Bioscience
Jonathan L Messerschmidt, Prianka Bhattacharya, Gerald L Messerschmidt
PURPOSE OF REVIEW: The knowledge base of malignant cell growth and resulting targets is rapidly increasing every day. Clonal theory is essential to understand the changes required for a cell to become malignant. These changes are then clues to therapeutic intervention strategies. Immune system optimization is a critical piece to find, recognize, and eliminate all cancer cells from the host. Only by administering (1) multiple therapies that counteract the cancer cell's mutational and externally induced survival traits and (2) by augmenting the immune system to combat immune suppression processes and by enhancing specific tumor trait recognition can cancer begin to be treated with a truly targeted focus...
August 12, 2017: Current Oncology Reports
Walter Talamonti, Louis Tijerina, Mike Blommer, Radhakrishnan Swaminathan, Reates Curry, R Darin Ellis
This paper describes a new method, a 'mirage scenario,' to support formative evaluation of driver alerting or warning displays for manual and automated driving. This method provides driving contexts (e.g., various Times-To-Collision (TTCs) to a lead vehicle) briefly presented and then removed. In the present study, during each mirage event, a haptic steering display was evaluated. This haptic display indicated a steering response may be initiated to drive around an obstacle ahead. A motion-base simulator was used in a 32-participant study to present vehicle motion cues similar to the actual application...
November 2017: Applied Ergonomics
Masaki Shimizu, Daiki Ryuse, Takumi Kinoshita
[1]Benzogermolo[3,2-b]indoles, [1]benzogermolo[3,2-b]-benzofuran, [1]benzogermolo[3,2-b]benzothiophene, and [1]benzo-germolo[3,2-b]benzothiophene-S,S-dioxide were synthesized from the corresponding 3-bromo-2-(2-bromophenyl)benzoheteroles and characterized. A comparison of the absorption spectra of the Ph2Ge- and Ph2Si-bridged 2-phenylindoles reveals that the Ge-bridge has the effect of slightly widening the HOMO-LUMO energy gap of the bridged 2-phenylindole π-system with regard to the Si-bridged system. Replacement of the indole ring by benzofuran or benzothiophene rings induces blue-shifts in the absorption spectrum, while the absorption spectrum of the benzothiophene-S,S-dioxide derivative was red-shifted with respect to the indole derivative...
August 11, 2017: Chemistry: a European Journal
Chris Durante
In his recent analysis of multiculturalism, Tom Beauchamp has argued that those who implement multicultural reasoning in their arguments against common morality theories, such as his own, have failed to understand that multiculturalism is neither a form of moral pluralism nor ethical relativism but is rather a universalistic moral theory in its own right. Beauchamp's position is indeed on the right track in that multiculturalists do not consider themselves ethical relativists. Yet, Beauchamp tends to miss the mark when he argues that multiculturalism is in effect a school of thought that endorses a form of moral universalism that is akin to his own vision of a common morality...
August 11, 2017: Journal of Medical Ethics
Jingxiang Zhao, Zhongfang Chen
The production of ammonia (NH3) from molecular dinitrogen (N2) under mild conditions is one of the most attractive and challenging process in chemistry. Here by means of density functional theory (DFT) computations, we systemically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM-BN) monolayer with a boron monovacancy, as a N2 fixation electrocatalyst. Our computations revealed that the single Mo atom supported by defective BN nanosheet exhibits the highest catalytic activity for N2 fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0...
August 11, 2017: Journal of the American Chemical Society
Kai He, Zhenpeng Yao, Sooyeon Hwang, Na Li, Ke Sun, Hong Gan, Yaping Du, Hua Zhang, Chris Wolverton, Dong Su
Two-dimensional (2D) transition metal chalcogenides have been widely studied and utilized as electrode materials for lithium ion batteries due to their unique layered structures to accommodate reversible lithium insertion. Real-time observation and mechanistic understanding of the phase transformations during lithiation of these materials are critically important for improving battery performance by controlling structures and reaction pathways. Here, we use in situ transmission electron microscopy methods to study the structural, morphological, and chemical evolutions in individual copper sulfide (CuS) nanoflakes during lithiation...
August 11, 2017: Nano Letters
Juan-Pedro Palomares-Baez, Emanuele Panizon, Riccardo Ferrando
Classical nucleation theory predicts that a binary system which is non-miscible in the bulk should become miscible at the nanoscale when lowering its size below a critical size. Here we tackle the problem of miscibility in nanoalloys with a combination of ab-initio and atomistic calculations, developing a statistical-mechanics approach for the free energy cost of forming phase-separated aggregates. We apply it to the controversial case of AuCo nanoalloys. AuCo is non-miscible in the bulk, but a rich variety of nanoparticle configurations, both phase-separated and intermixed, has been obtained experimentally...
August 11, 2017: Nano Letters
Nozomu Suzuki, Kanji Miyabe
Affinity capillary electrophoresis (ACE) has been widely applied to evaluate binding constants of various systems. Recently, moment equations were derived based on the moment analysis (MA) theory for describing the influence of reaction kinetics and longitudinal diffusion on the elution peak profiles measured by ACE (MA-ACE). The equations enable to obtain not only the binding constants but also the reaction rate constants from the migration time and variance of elution peaks. However, it is necessary to consider other factors (e...
August 11, 2017: Analytical Chemistry
Silvio J Prado, Gilmar Eugenio Marques, Augusto Alcalde
In this work we show calculation of optimized efficiencies of intermediate band solar cells (IBSC) based on Mn-doped II-VI CdTe/CdMnTe coupled quantum dot (QD) structures. We focus our attention on the combined effects of geometrical and Mn-doping parameters on the optical properties and solar cell efficiency. In the framework of k . p theory, we accomplished detailed calculations of electronic structure, transition energies, optical selection rules and their corresponding intra- and interband oscillator strengths...
August 11, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Stefanie Winkelmann, Christof Schütte
Accurate modeling and numerical simulation of reaction kinetics is a topic of steady interest. We consider the spatiotemporal chemical master equation (ST-CME) as a model for stochastic reaction-diffusion systems that exhibit properties of metastability. The space of motion is decomposed into metastable compartments, and diffusive motion is approximated by jumps between these compartments. Treating these jumps as first-order reactions, simulation of the resulting stochastic system is possible by the Gillespie method...
December 7, 2016: Journal of Chemical Physics
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