Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Determination and refinement of disordered crystal structures using evolutionary algorithms in combination with Monte

Thomas Weber1, Hans-Beat Bürgi

  • 1Laboratory of Crystallography, ETH Zentrum, CH-8092 Zurich, Switzerland. weber@kristall.erdw.ethz.ch

Acta Crystallographica. Section A, Foundations of Crystallography
|October 22, 2002
PubMed
Summary

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Periodic Hirshfeld Atom Refinement.

The journal of physical chemistry letters·2026
Same author

Vascular age as a key for a team-based approach to manage blood pressure bridging community pharmacists and primary healthcare physicians-The TOGETHER trial.

Frontiers in public health·2026
Same author

Prevalence and determinants of vascular aging in Austria - a holistic view: the LEAD study.

Journal of hypertension·2026
Same author

PFAS and cardiovascular risk : The effects of exposure to perfluoroalkyl and polyfluoroalkyl substances on cardiovascular health.

Wiener klinische Wochenschrift·2025
Same author

Recovery from trauma after forced induction in paediatric anaesthesia through patient-centred care.

BMJ case reports·2025
Same author

Early CAR T-cell therapy in relapsed/refractory large B-cell lymphoma is associated with lower hematotoxicity burden.

Blood advances·2025

Differential evolution and Monte Carlo simulation optimize disordered crystal structures. This method successfully resolved complex disorder in a perhydrotriphenylene compound, offering efficient structure determination.

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • Disordered crystal structures present challenges in accurate modeling.
  • Diffuse scattering data requires sophisticated methods for interpretation.

Purpose of the Study:

  • To develop and apply an optimized computational method for analyzing disordered crystal structures.
  • To determine and refine the host substructure disorder in a perhydrotriphenylene inclusion compound.

Main Methods:

  • Integration of differential evolution (an evolutionary algorithm) with Monte Carlo simulation.
  • Application to diffuse scattering data analysis for structure determination.
  • Refinement of racemic and displacive disorder parameters.

Related Experiment Videos

Main Results:

  • Achieved excellent visual agreement between observed and calculated diffraction intensities.
  • Obtained a low R(diffuse) value of 0.148(3), indicating successful refinement.
  • Demonstrated that essential structural information can be obtained within hours, despite a 29-day computation time.

Conclusions:

  • The combined differential evolution and Monte Carlo approach is effective for modeling disordered crystal structures.
  • The method provides accurate structural parameters and is efficient for complex systems.
  • Further optimization strategies can enhance the speed and applicability of the technique.