The role of the isothermal bulk modulus in the molecular dynamics of super-cooled liquids.
نویسندگان
چکیده
Elastic models imply that the energy expended for a flow event in ultra-viscous matter coincides with the elastic work required for deforming and re-arranging the environment of the moving entity. This is quite promising for explaining the strong non-Arrhenius behavior of dynamic quantities of fragile super-cooled liquids. We argue that the activation volume obtained from dielectric relaxation and light-scattering experiments for super-cooled liquids should scale with the Gibbs free energy of activation, with a proportionality constant determined by the isothermal bulk modulus and its pressure derivative, as described by an earlier thermodynamic elastic model. For certain super-cooled liquids the bulk compression transpiring in the local environment, as governed by the isothermal bulk modulus, play a significant role in the reorientational dynamics, with far-field density fluctuations and volume changes avoided by shear deformation.
منابع مشابه
Dynamical heterogeneities below the glass transition
Related Articles Transport coefficients of the TIP4P-2005 water model J. Chem. Phys. 136, 044507 (2012) Monte Carlo study of four dimensional binary hard hypersphere mixtures J. Chem. Phys. 136, 014506 (2012) Energy relaxation of intermolecular motions in supercooled water and ice: A molecular dynamics study J. Chem. Phys. 135, 244511 (2011) The role of the isothermal bulk modulus in the molecu...
متن کاملShear-band arrest and stress overshoots during inhomogeneous flow in a metallic glass
Related Articles Generalized Flory-Huggins theory-based equation of state for ring and chain fluids J. Chem. Phys. 136, 124904 (2012) The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations J. Chem. Phys. 136, 094515 (2012) Rheological, optical, and thermal characterization of temperature-induced transitions in liquid crystal ferrosuspensions J. Appl. Phys. 111, 07B308...
متن کاملA hybrid model for molecular-dynamics simulations of semiflexible main-chain liquid-crystalline polymer melts.
Related Articles Monte Carlo study of four dimensional binary hard hypersphere mixtures J. Chem. Phys. 136, 014506 (2012) Energy relaxation of intermolecular motions in supercooled water and ice: A molecular dynamics study J. Chem. Phys. 135, 244511 (2011) The role of the isothermal bulk modulus in the molecular dynamics of super-cooled liquids J. Chem. Phys. 135, 244508 (2011) Experimental evi...
متن کاملSize Dependence of the Elastic Properties of Pd Nanowire: Molecular Dynamics Simulation
The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...
متن کاملCalculation of the Mechanical Properties ofCu-Ni Nanocluster
The aim of this research is to calculate the elastic constants and Bulk modulus of Cu-20 wt% Ni random Nanoalloy. The molecular dynamics simulation technique was used to calculate the mechanical properties in NPT ensemble. The interaction between atoms as well as cohesive energy in the Nanoalloy modeled systems was calculated by Morse et al. two body potential. Also the temperature of the syste...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 135 24 شماره
صفحات -
تاریخ انتشار 2011