Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
Molecular crystal structures, thermodynamics, and mechanical properties can vary
substantially with temperature, and predicting these temperature-dependencies correctly is …
substantially with temperature, and predicting these temperature-dependencies correctly is …
Applications of solid carbon dioxide (dry ice) pellet blasting for removal of surface contaminants
R Kohli - Developments in surface contamination and cleaning …, 2019 - Elsevier
The use of solid carbon dioxide (or dry ice) blasting has been developed as an established
non-solvent, dry method for removing surface contaminants in a variety of cleaning …
non-solvent, dry method for removing surface contaminants in a variety of cleaning …
Second-order many-body perturbation study on thermal expansion of solid carbon dioxide
An embedded-fragment ab initio second-order many-body perturbation (MP2) method is
applied to an infinite three-dimensional crystal of carbon dioxide phase I (CO2-I), using the …
applied to an infinite three-dimensional crystal of carbon dioxide phase I (CO2-I), using the …
Low thermal conductivity of carbon dioxide at high pressure: Implications for icy planetary interiors
Carbon dioxide is commonly found in terrestrial planets and its thermal property is relevant
to the dynamics and evolution of those terrestrial planets. In this work, we combine time …
to the dynamics and evolution of those terrestrial planets. In this work, we combine time …
The Mechanical Properties of CO2‐II with Particular Emphasis on Its Auxetic Potential
Carbon dioxide has a rich phase diagram boasting a number of different solid polymorphs.
One such solid is CO2‐II, a high‐pressure polymorph of carbon dioxide. Herein, the …
One such solid is CO2‐II, a high‐pressure polymorph of carbon dioxide. Herein, the …
Unusual mechanical properties of CO2–V: Auxetic potential in a high-pressure polymorph of carbon dioxide
In this work, the structural, mechanical, and vibrational properties of CO 2–V have been
investigated by employing first-principles DFT calculations. It is shown, for the first time, that …
investigated by employing first-principles DFT calculations. It is shown, for the first time, that …
Ab Initio Study of Elastic Properties of High-Pressure Polymorphs of CO2 Phases II and V
Elastic properties of prototypical CO2 polymorphs under compression are essential to
understanding the nature of their pressure-induced structural changes. Despite the …
understanding the nature of their pressure-induced structural changes. Despite the …
Elastic stability of phase I under high temperature and pressure
S Guo, X Huang, SN Tkachev, X Fu, J Lin, X Li, Z Mao… - Physical Review B, 2018 - APS
Carbon dioxide exhibits a richness of high-pressure polymorphs ranging from typical
molecular solids to fully extended covalent solids, which, in turn, makes it a very appealing …
molecular solids to fully extended covalent solids, which, in turn, makes it a very appealing …
[图书][B] Predicting Structures and Thermodynamic Properties for Molecular Crystals at Finite Temperatures
YN Heit - 2016 - search.proquest.com
Molecular crystals occur in a variety of chemically relevant problems, including
pharmaceuticals and organic semi-conductor materials. There has been much interest in …
pharmaceuticals and organic semi-conductor materials. There has been much interest in …