skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

Journal Article · · Journal of Chemical Physics, vol. 140, na, June 5, 2014, pp. 214109
DOI:https://doi.org/10.1063/1.4878665· OSTI ID:1169848
; ; ; ; ;

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
DE-AC52-07NA27344
OSTI ID:
1169848
Report Number(s):
LLNL-JRNL-654045
Journal Information:
Journal of Chemical Physics, vol. 140, na, June 5, 2014, pp. 214109, Journal Name: Journal of Chemical Physics, vol. 140, na, June 5, 2014, pp. 214109
Country of Publication:
United States
Language:
English

References (70)

Accurate determination of crystal structures based on averaged local bond order parameters journal September 2008
Crystal structure prediction from first principles journal December 2008
Second-order integrators for Langevin equations with holonomic constraints journal September 2006
Lattice instabilities in metallic elements journal June 2012
A metadynamics-based approach to sampling crystallisation events journal April 2009
The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction journal April 2008
Neural networks for local structure detection in polymorphic systems journal October 2013
Using the histogram test to quantify reaction coordinate error journal December 2006
On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles journal March 2002
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble journal April 2006
Martensitic fcc-to-hcp Transformation Observed in Xenon at High Pressure journal May 2001
Zerstreuung von Röntgenstrahlen journal January 1915
The Heterognous Multiscale Methods journal January 2003
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark journal October 2002
Predicting Crystal Structures: The Parrinello-Rahman Method Revisited journal February 2003
Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator journal May 2010
Molecular dynamics simulations of a protein in the canonical ensemble journal December 1993
Tetragonal polymorph of 5,5-dichlorobarbituric acid journal December 2011
A general set of order parameters for molecular crystals journal February 2011
Homogeneous nucleation and growth of melt in copper journal October 2007
Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy journal June 2011
Triple fcc-bcc-liquid point on the Xe phase diagram determined by the N -phase method journal November 2008
A temperature accelerated method for sampling free energy and determining reaction pathways in rare events simulations journal July 2006
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations journal May 2001
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers journal June 2000
Relative stability of f.c.c. and b.c.c. structures for model systems at high temperatures journal October 1984
Nucleation of Crystalline Phases of Water in Homogeneous and Inhomogeneous Environments journal April 2003
An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles journal January 2002
Replica-exchange molecular dynamics method for protein folding journal November 1999
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water journal November 2012
High-pressure phase diagram of the exp-6 model: The case of Xe journal July 2005
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction journal October 2011
Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics journal November 2011
Accurate sampling using Langevin dynamics journal May 2007
Free energy changes on freezing and melting ductile metals journal November 1993
Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble journal January 2000
String method for the study of rare events journal August 2002
Exploring Polymorphism: The Case of Benzene journal June 2005
Melting and critical superheating journal January 2006
Temperature-accelerated dynamics for simulation of infrequent events journal June 2000
Nosé–Hoover chains: The canonical ensemble via continuous dynamics journal August 1992
Single-sweep methods for free energy calculations journal May 2008
Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables journal January 2011
Nonequilibrium melting and crystallization of a model Lennard-Jones system journal June 2004
Condensed xenon at high pressure journal February 1980
Bond-orientational order in liquids and glasses journal July 1983
Graph representation of protein free energy landscape journal November 2013
Monte Carlo-Self Consistent Field Study of the Symmetrical Models of Polyelectrolytes journal January 1992
Replica Monte Carlo Simulation of Spin-Glasses journal November 1986
Exercises in prognostication: Crystal structures and protein folding journal September 2004
Polymorph specific RMSD local order parameters for molecular crystals and nuclei: α-, β-, and γ-glycine journal October 2011
Three-body-exchange interaction in dense rare gases journal April 1988
Metadynamics simulations of ice nucleation and growth journal April 2008
Molecular Dynamics Study of Melting and fcc-bcc Transitions in Xe journal October 2001
Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study journal October 2008
Melting line of aluminum from simulations of coexisting phases journal February 1994
String method in collective variables: Minimum free energy paths and isocommittor surfaces journal July 2006
Modified single sweep method for reconstructing free-energy landscapes journal October 2009
Molecular dynamics study of phase transitions in Xe journal October 2002
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events journal April 2007
Melting and superheating of crystalline solids: From bulk to nanocrystals journal November 2007
Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations journal December 2008
Predicting Structure of Molecular Crystals from First Principles journal September 2008
Simulated Tempering: A New Monte Carlo Scheme journal July 1992
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole journal July 2006
Constant pressure molecular dynamics algorithms journal September 1994
Design of quasisymplectic propagators for Langevin dynamics journal July 2007
Optimization by Simulated Annealing journal May 1983
Statistical Mechanics of Fluid Mixtures journal May 1935
A generalized solid-state nudged elastic band method journal February 2012

Similar Records

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions
Journal Article · Sat Jun 07 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1169848
+3 more
Exploration of the Transition Temperatures and Crystal Structure of Highly Crystalline Poly(1,3-cyclohexadiene): An Experimental and Computational Investigation
Journal Article · Wed Jun 04 00:00:00 EDT 2014 · POLYMER, vol. 55, no. 23, November 5, 2014, pp. 6085 · OSTI ID:1169848
Investigation of the temperature in dense carbon near the solid-liquid phase transition between 100 GPa and 200 GPa with spectrally resolved X-ray scattering
Journal Article · Mon Jul 01 00:00:00 EDT 2019 · High Energy Density Physics · OSTI ID:1169848
+18 more

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUMM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY