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Badanie nanostruktur metodą dynamiki molekularnej

Badanie nanostruktur metodą dynamiki molekularnej

Farzaneh Memarian / Masoud Darvish Ganji / Maziar Dehghan

73,89 €
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Disponible
Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Mecánica clásica
ISBN:
9786203915082
73,89 €
IVA incluido
Disponible

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Sobre IBD

Obecnie, dzięki poprawie możliwości komputerów, modelowanie molekularne stało się potężną techniką w chemii obliczeniowej o coraz większym znaczeniu praktycznym. Obecnie zastosowanie efektywnych algorytmów wraz z wydajnymi procesorami pozwala nam symulować układy zawierające tysiące atomów do kilku mikrosekund. Jednak znalezienie równowagi między kosztami obliczeniowymi a wiarygodnymi wynikami wciąż pozostaje wyzwaniem. Dwa ogólne podejścia pomagają nam ujawnić zachowanie tych systemów: mechanika kwantowa i obliczenia dynamiki molekularnej. Dynamika molekularna (MD) bada ruch zestawu oddziałujących ze sobą atomów, cząsteczek lub cząsteczek. MD może wyodrębnić obserwacje eksperymentalne z dynamiki systemu poprzez badanie ruchu systemu.

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