FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4293226906> ?p ?o ?g. }

• W4293226906 endingPage "4208" @default.
• W4293226906 startingPage "4199" @default.
• W4293226906 abstract "Molecular dynamics (MD) simulations have long had an important role in the study of equilibrium and nonequilibrium phase transitions. However, the effects of finite system sizes and periodic boundary conditions on such simulation are still not fully understood. In the present paper, we investigate this issue using simulations of the homogeneous melting of superheated crystals, specifically the effect of system size on the delay time before melting (which we call “melting time”). Because melting is a random and relatively rare event, we perform a systematic and extensive MD simulation study of a simple molecular system, solid-phase argon in a perfect fcc crystal superheated above the melting point. Using extensive replicate simulations, we first confirm that the distribution of melting times is accurately characterized by a gamma distribution. Next, we use the model of melting being triggered by random dislocations to derive an equation for the mean melting time as a function of system size and show that this model well-matches our MD data over a range of periodic boxes containing from 256 to 296,352 argon atoms. This equation shows that the system-size effect is inversely proportional to the number of atoms (or equivalently, proportional to L–3 with L being the side length of the periodic box) and could be used as a correction factor for melting times calculated in finite systems. We also study the effects of temperature on melting and find that the mean melting time exponentially decreases to a nonzero asymptotic value with increasing temperature. We observe that the melting time distributions shift toward more Gaussian-like forms of the gamma distribution (i.e., with larger values of the shape parameter) at elevated temperatures. Finally, we also present the results of the melting of water ice Ih to show that our findings apply to molecules and melting processes more complex than simple Lennard-Jones systems." @default.
• W4293226906 created "2022-08-27" @default.
• W4293226906 creator A5048594796 @default.
• W4293226906 creator A5060594038 @default.
• W4293226906 creator A5089988588 @default.
• W4293226906 date "2022-02-22" @default.
• W4293226906 modified "2023-10-16" @default.
• W4293226906 title "Molecular Dynamics Studies of the Melting Kinetics of Superheated Crystals" @default.
• W4293226906 cites W1031578623 @default.
• W4293226906 cites W1941204321 @default.
• W4293226906 cites W1974895841 @default.
• W4293226906 cites W1978375794 @default.
• W4293226906 cites W1990048611 @default.
• W4293226906 cites W1998096116 @default.
• W4293226906 cites W2000253250 @default.
• W4293226906 cites W2001707794 @default.
• W4293226906 cites W2010137764 @default.
• W4293226906 cites W2023166583 @default.
• W4293226906 cites W2027156911 @default.
• W4293226906 cites W2028380929 @default.
• W4293226906 cites W2029137442 @default.
• W4293226906 cites W2034031073 @default.
• W4293226906 cites W2035266068 @default.
• W4293226906 cites W2038863243 @default.
• W4293226906 cites W2040974621 @default.
• W4293226906 cites W2046258663 @default.
• W4293226906 cites W2053491325 @default.
• W4293226906 cites W2057089150 @default.
• W4293226906 cites W2057477511 @default.
• W4293226906 cites W2063435488 @default.
• W4293226906 cites W2074042625 @default.
• W4293226906 cites W2074082872 @default.
• W4293226906 cites W2076892176 @default.
• W4293226906 cites W2079738328 @default.
• W4293226906 cites W2080802519 @default.
• W4293226906 cites W2080843588 @default.
• W4293226906 cites W2081174443 @default.
• W4293226906 cites W2084243669 @default.
• W4293226906 cites W2086295603 @default.
• W4293226906 cites W2088156633 @default.
• W4293226906 cites W2091046000 @default.
• W4293226906 cites W2107264164 @default.
• W4293226906 cites W2125667579 @default.
• W4293226906 cites W2155796954 @default.
• W4293226906 cites W2164196174 @default.
• W4293226906 cites W2512519373 @default.
• W4293226906 cites W2750265008 @default.
• W4293226906 cites W2791661599 @default.
• W4293226906 cites W2963531810 @default.
• W4293226906 cites W2973126098 @default.
• W4293226906 cites W3033268826 @default.
• W4293226906 cites W3105884209 @default.
• W4293226906 doi "https://doi.org/10.1021/acs.jpcc.1c10392" @default.
• W4293226906 hasPublicationYear "2022" @default.
• W4293226906 type Work @default.
• W4293226906 citedByCount "1" @default.
• W4293226906 countsByYear W42932269062022 @default.
• W4293226906 crossrefType "journal-article" @default.
• W4293226906 hasAuthorship W4293226906A5048594796 @default.
• W4293226906 hasAuthorship W4293226906A5060594038 @default.
• W4293226906 hasAuthorship W4293226906A5089988588 @default.
• W4293226906 hasConcept C112675119 @default.
• W4293226906 hasConcept C121332964 @default.
• W4293226906 hasConcept C121864883 @default.
• W4293226906 hasConcept C13530604 @default.
• W4293226906 hasConcept C159985019 @default.
• W4293226906 hasConcept C182310444 @default.
• W4293226906 hasConcept C184779094 @default.
• W4293226906 hasConcept C192562407 @default.
• W4293226906 hasConcept C199360897 @default.
• W4293226906 hasConcept C21582691 @default.
• W4293226906 hasConcept C2781285689 @default.
• W4293226906 hasConcept C37114186 @default.
• W4293226906 hasConcept C41008148 @default.
• W4293226906 hasConcept C44280652 @default.
• W4293226906 hasConcept C547737533 @default.
• W4293226906 hasConcept C59593255 @default.
• W4293226906 hasConcept C62520636 @default.
• W4293226906 hasConcept C97355855 @default.
• W4293226906 hasConceptScore W4293226906C112675119 @default.
• W4293226906 hasConceptScore W4293226906C121332964 @default.
• W4293226906 hasConceptScore W4293226906C121864883 @default.
• W4293226906 hasConceptScore W4293226906C13530604 @default.
• W4293226906 hasConceptScore W4293226906C159985019 @default.
• W4293226906 hasConceptScore W4293226906C182310444 @default.
• W4293226906 hasConceptScore W4293226906C184779094 @default.
• W4293226906 hasConceptScore W4293226906C192562407 @default.
• W4293226906 hasConceptScore W4293226906C199360897 @default.
• W4293226906 hasConceptScore W4293226906C21582691 @default.
• W4293226906 hasConceptScore W4293226906C2781285689 @default.
• W4293226906 hasConceptScore W4293226906C37114186 @default.
• W4293226906 hasConceptScore W4293226906C41008148 @default.
• W4293226906 hasConceptScore W4293226906C44280652 @default.
• W4293226906 hasConceptScore W4293226906C547737533 @default.
• W4293226906 hasConceptScore W4293226906C59593255 @default.
• W4293226906 hasConceptScore W4293226906C62520636 @default.
• W4293226906 hasConceptScore W4293226906C97355855 @default.
• W4293226906 hasFunder F4320312990 @default.

• next