Deformation of inherent structures to detect long-range correlations in supercooled liquids.

نویسندگان

  • Majid Mosayebi
  • Emanuela Del Gado
  • Patrick Ilg
  • Hans Christian Öttinger
چکیده

We propose deformations of inherent structures as a suitable tool for detecting structural changes underlying the onset of cooperativity in supercooled liquids. The non-affine displacement (NAD) field resulting from the applied deformation shows characteristic differences between the high temperature liquid and supercooled state, which are typically observed in dynamic quantities. The average magnitude of the NAD is very sensitive to temperature changes in the supercooled regime and is found to be strongly correlated with the inherent structure energy. In addition, the NAD field is characterized by a correlation length that increases upon lowering the temperature towards the supercooled regime.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

6 J un 1 99 9 Inherent Structure Entropy of Supercooled Liquids

We present a quantitative description of the thermodynamics in a supercooled binary Lennard Jones liquid via the evaluation of the degeneracy of the inherent structures, i.e. of the number of potential energy basins in configuration space. We find that for supercooled states, the contribution of the inherent structures to the free energy of the liquid almost completely decouples from the vibrat...

متن کامل

co nd - m at / 9 90 60 81 6 Ju n 19 99 Inherent Structure Entropy of Supercooled

We present a quantitative description of the thermodynamics in a supercooled binary Lennard Jones liquid via the evaluation of the degeneracy of the inherent structures, i.e. of the number of potential energy basins in connguration space. We nd that for supercooled states, the contribution of the inherent structures to the free energy of the liquid almost completely decouples from the vibration...

متن کامل

An Atomistic Method for Slow Structural Deformations

We investigate the feasibility of applying a recent algorithm for sampling activation barriers in supercooled liquids to probe activated kinetics of solid-state deformation under stress. The basis for exploring this isomorphism is that the elementary processes of activation and relaxation in potential energy space are valid for any bulk system. Since the method is able to explain shear relaxati...

متن کامل

Soft modes and nonaffine rearrangements in the inherent structures of supercooled liquids.

We find that the hierarchical organization of the potential energy landscape in a model supercooled liquid can be related to a change in the spatial distribution of soft normal modes. For groups of nearby minima, between which fast relaxation processes typically occur, the localization of the soft modes is very similar. The spatial distribution of soft regions changes, instead, for minima betwe...

متن کامل

Equation of State of the Energy Landscape of SPC/E Water

The contributions to the thermodynamics of liquid SPC/E water from its inherent structures have been determined over a broad range of temperature and density (220-500 K, 0.8-1.25 g/cm3). Molecular dynamics simulations of shifted-force SPC/E water give a retracing locus of density maxima in the equilibrium liquid with a retracing point at ca. 275 K and -200 bar, showing that over a large range o...

متن کامل

ذخیره 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 نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 137 2  شماره 

صفحات  -

تاریخ انتشار 2012