Sökning: "equilibrium properties"

Visar resultat 1 - 5 av 410 avhandlingar innehållade orden equilibrium properties.

  1. 1. Monte Carlo Simulations of the Equilibrium Properties of Semi-stiff Polymer Chains : Efficient Sampling from Compact to Extended Structures

    Författare :Alexey Siretskiy; Christer Elvingson; Alexander Lyubartsev; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; polymers; equilibrium properties; statistical mechanics; computer simulation; Monte Carlo; Wang-Landau; compact structures; parallel computations; Physical chemistry; Fysikalisk kemi; Chemistry with specialization in Physical Chemistry; Kemi med inriktning mot fysikalisk kemi;

    Sammanfattning : Polymers is a class of molecules which can have many different structures due to a large number of degrees of freedom. Many biopolymers, e.g. DNA, but also synthetic macromolecules have special structural features due to their backbone stiffness. LÄS MER

  3. 2. Functional and Modular As=C and P=C Group Motifs

    Författare :Daniel Morales Salazar; Andreas Orthaber; Jose Goicoechea; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; materials; physical chemistry; arsaalkenes; phosphaalkenes; DBU; fluorene; photochemistry; arsenic; phosphorus; carbon; hydrogen; sulfur; gold; copper; organic materials; organic electronics; molecular electronics; polymers; transition metal complexes; molecular materials; small molecule; hydrogen bonding; electrochemistry; cyclic voltammetry; chronoamperometry; electropolymerization; artificial intelligence; potentiodynamic; modularity; functionality; XPS; DFT; π-conjugation effects; 2D-NMR; disilenes; siliconoids; group motifs; functional group; emergence; reactivity; reactive systems; organometallic complexes; π-delocalization; low-coordinate; main group chemistry; heavy p-block elements; pnictogens; copper I complex; gold I complex; photosensitizer; XRD; spectroelectrochemistry; electrochromism; smart materials; synthesis; phosphaalkene ligands; imine ligands; hysteresis-like criteria; representative settings; optimal criteria; transient covalence; interactive image; conformer; isomer; ligand scrambling; nanomaterials; stimuli-responsive; optical properties; ligand design; molecular design; X-ray crystallography; emission; self-assembly; As=C; Si=Si; P=C; multiple bond; equilibrium; heteroalkenes; alkenes; reversibility; Raman; ATR-FTIR; ERDA; Kemi; Chemistry;

    Sammanfattning : This work focuses on the design, synthesis, characterization, and application projections of low-coordinated heavy pnictogen-containing (described by the generic letter E, hence E=C) phosphaalkenes (P=C) and arsaalkenes (As=C), with emphasis on the E=C group motifs. The work aims to understand their functional and modular character, reactivity, and potential applications by stabilizing, isolating, and characterizing these species in low-coordination environments. LÄS MER

  4. 3. Designing metallic glasses : Alloying, properties, and degrees of freedom

    Författare :Maciej Kaplan; Björgvin Hjörvarsson; Gunnar Pálsson; Jochen Schneider; Susanne Norgren; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; amorphous alloys; enthalpy of mixing; glass formation; thermal stability; thermodynamics; mechanical properties; corrosion resistance; hydrogen;

    Sammanfattning : The present design rules for metallic glasses with respect to glass formation, thermal stability (resistance to crystallisation), and material properties can still be improved. A main design rule is to use thermodynamic calculations to determine the composition of eutectic points in the phase space. LÄS MER

  5. 4. A Study of Slag/Metal Equilibrium and Inclusion Characteristics during Ladle Treatment and after Ingot Casting

    Författare :Hamid Doostmohammadi; Pär Jönsson; Lauri Holappa; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; inclusions; thermodynamics; ladle treatment; vacuum; tool steel; bearing steel; slag; equilibrium; slag carryover; oxides; sulfides.; Metallurgical process engineering; Metallurgisk processteknik;

    Sammanfattning : Today, there is a high demand on clean steel for high performance materialproperties. Thus, steel producers try to deliver a steel product with the highestquality and cleanliness to the market. The number of parameters that affect thesteel cleanliness may vary depending on the required material properties of thefinal product. LÄS MER

  7. 5. Improving Thermoelectric Properties of Inorganic Clathrates by Atomic and Microscale Structure Engineering

    Författare :Yifei Zhang; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Crystal structure; Thermoelectrics; Chemical ordering; Microstructure; Clathrates; Thermal properties; Electrical transport properties;

    Sammanfattning : As more countries are aiming for a carbon-neutral economy, technologies that utilize renewable energies are increasingly being considered. Thermoelectric materials enable the direct conversion between a thermal gradient and an electrical potential gradient, and are thus exploited for applications such as waste heat recovery. LÄS MER