Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/es00001a037 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Bjerrum defects in s-II gas hydrate.
J Mol Graph Model
December 2024
Department of Chemistry, Süleyman Demirel University, 32260 Isparta, Turkey. Electronic address:
Article Synopsis
- The study explores the energy and structural characteristics of Bjerrum defects in structure II gas hydrates using advanced computational methods.
- It finds that these defects can influence the stability and behavior of guest molecules, like THF, within the hydrate structure by forming hydrogen bonds.
- The research challenges previous understandings by indicating that guest-induced Bjerrum defects involve both L and D components, providing new insights that could affect the interpretation of related experimental properties.
A DFT Computational Study of Type-I Clathrates ASn (A = Cs or NH, x = 0 or 2).
Materials (Basel)
September 2024
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 11635 Athens, Greece.
Semiconducting clathrates have attracted considerable interest in the field of thermoelectric materials. We report here a computational study on the crystal structure, the enthalpy of formation, and the physical properties of the following type-I clathrates: (a) experimentally studied CsSn and hypothetical CsSn and (b) hypothetical (NH)Sn (x = 0 or 2). The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states.
View Article and Find Full Text PDFGas Hydrate Dynamics with Parameter-Free Clathrate Phase Description: Validation for Hydrate Formation and Dissociation.
J Phys Chem A
September 2024
Energy and Process Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721 302, India.
One of the major challenges involved in clathrate hydrate science that has remained for more than six decades lies in highly parametric clathrate phase estimation. In this contribution, a recently developed parameter-free hydrate phase statistical equilibrium model is employed for the first time to formulate the formation and dissociation dynamics of clathrates and predict their experimental observation at diverse geological conditions. This rigorous thermokinetic model takes into account various practical issues, notably hydrate formation in nanometer-sized pores (confirmed through seismic survey studies), irregularity in porous particle shape and pore size, renewal of the particle surface over which hydrate majorly forms and decays, and th-order phase transformation.
View Article and Find Full Text PDFSolvent organization in the ultrahigh-resolution crystal structure of crambin at room temperature.
IUCrJ
September 2024
Structural Biology Center, X-ray Science Division, Argonne National Laboratory, Lemont, IL 60439, USA.
Ultrahigh-resolution structures provide unprecedented details about protein dynamics, hydrogen bonding and solvent networks. The reported 0.70 Å, room-temperature crystal structure of crambin is the highest-resolution ambient-temperature structure of a protein achieved to date.
View Article and Find Full Text PDFEffective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning.
J Chem Phys
July 2024
Department of Chemistry, University of California, Davis, California 95616, USA.
Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!