Computational dehydration of an organic hydrate using molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Molecular-dynamics simulations of methane hydrate dissociation.
Nonequilibrium molecular-dynamics simulations have been carried out at 276.65 K and 68 bar for the dissolution of spherical methane hydrate crystallites surrounded by a liquid phase. The liquid was composed of pure water or a water-methane mixture ranging in methane composition from 50% to 100% of the corresponding theoretical maximum for the hydrate and ranged in size from about 1600 to 2200 w...
متن کاملFracture toughness of calcium–silicate–hydrate from molecular dynamics simulations
a Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), Department of Civil and Environmental Engineering, University of California, Los Angeles, CA 90095, United States b Concrete Sustainability Hub, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States c MIT-CNRS Joint Laboratory at Mass...
متن کاملNucleation rate analysis of methane hydrate from molecular dynamics simulations.
Clathrate hydrates are solid crystalline structures most commonly formed from solutions that have nucleated to form a mixed solid composed of water and gas. Understanding the mechanism of clathrate hydrate nucleation is essential to grasp the fundamental chemistry of these complex structures and their applications. Molecular dynamics (MD) simulation is an ideal method to study nucleation at the...
متن کاملComputational prediction of organic crystal thermodynamics using molecular dynamics
ii To the ones I love iii ACKNOWLEDGMENTS I would like to thank my advisor, Dr. Michael J. Schnieders. He has been a wonderful advisor and has given me a lot of wonderful opportunities to advance my academic and professional career forward. He has opened my eyes to the computational approaches to study biomaterials I have never known before. I would also like to thank Drs. Brian McClain and Dai...
متن کاملmolecular dynamics: the computational molecular microscope
advanced technologies in molecular biology and modern experimental biophysics heavily rely not only on the knowledge of structure of essential proteins but also on their structural dynamics. the function of these bimolecular systems and the pathways along which the biological phenomena take place can be determined based on the knowledge of the molecular structure and behavior. as such, the simp...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2016
ISSN: 2053-2733
DOI: 10.1107/s2053273316098089