Sökning: "molecular mechanics"

Visar resultat 1 - 5 av 118 avhandlingar innehållade orden molecular mechanics.

  1. 1. Topics in molecular mechanics

    Författare :Hanno Essén; Stockholms universitet; []

    Sammanfattning : This report is a personal review of theoretical research concerning molecules. Here one finds some mathematical background from tensor calculus and Lie group theory. The most general transformations of the 3N-dimensional Laplacian, including transformations to group operators, are also presented. LÄS MER

  2. 2. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

  3. 3. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

    Författare :Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; teoretisk fysik; Theoretical Physics;

    Sammanfattning : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. LÄS MER

  4. 4. Modeling of dielectrophoresis in micro and nano systems

    Författare :Yuan Lin; Gustav Amberg; Hywel Morgan; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Dielectrophoresis; micro particle; molecular dynamics; single-walled carbon nanotubes; hydrodynamics; particle-particle interaction; superimposed; multi-step; Fluid mechanics; Strömningsmekanik;

    Sammanfattning : This thesis presents models and simulations of dielectrophoretic separation of micro and nano particles. The fluid dynamics involved and the dielectric properties of water inside single-walled carbon nanotube are studied as well. LÄS MER

  5. 5. Numerical modeling of dielectrophoresis

    Författare :Yuan Lin; Gustav Amberg; Olof Runborg; KTH; []
    Nyckelord :ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; dielectrophoresis; orientation of rotation; fluid particle dynamics; microparticle; molecular dynamics; hydrodynamics; particle-particle interaction; superimposed; mobility; Fluid mechanics; Strömningsmekanik;

    Sammanfattning : We investigate the dielectrophoretic separation of microparticles. Two different models are formulated in two characteristic time scales. The first model mainly accounts for the orientation behavior and rotational motion of non-spheric microparticles. The concept of effective charge is suggested to calculate the finite size non-spheric particles. LÄS MER