Results 51 to 60 of about 7,446,249 (178)
Advanced Intelligent Discovery, EarlyView.Deep Potential model switching accelerates molecular dynamics by using a faster 4 Å model for most timesteps and periodically applying a high‐accuracy 6 Å model. Validation on solid TiO2 and liquid PEG shows preserved RDF correlations and stable NPT behavior, while NVE energy‐drift analyses identify cases requiring additional validation.
Ryuya Kanda +6 more
wiley +1 more source
, 2017 WOS: 000392514900015In this paper, we present an analytical procedure to evaluate the zero-pressure Joule-Thomson coefficient using the second virial coefficient over the Lennard-Jones (12-6) potential.
Somuncu, E., Mamedov, B. A.
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Objectives and Key Results–Driven Multiagent Framework for Mechanical Design and Simulation
Advanced Intelligent Systems, EarlyView.Objectives and key results (OKR)‐agent, an OKR‐driven multiagent framework, turns a plain‐language engineering goal into completed mechanical simulations. Three peer agents—supervisor, modeler, and simulator—share a compact board of OKR and coordinate external molecular dynamics (MD) and finite‐element solvers through a standardized tool interface. The
Jie Tian +10 more
wiley +1 more source
Second virial coefficient of krypton at low temperatures
, 1962 THE second virial coefficient of krypton was determined for temperatures ranging from 109.95°K. to 270.3°K. The experimental technique has been described1,2; one measures the difference between the volume expansions at the same pressure and temperature ...
Thomaes, Georges +1 more
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SECOND VIRIAL COEFFICIENTS OF NONSPHERICAL MOLECULES WITH INDIVIDUAL DAMPING OF HFDID 1 POTENTIAL [PDF]
Journal of Sciences, Islamic Republic of Iran, 1999 The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial ...
doaj
Methodological guidelines for the characterization of polysaccharide helical structures
Food Biomacromolecules, EarlyView.Abstract Polysaccharide chain conformation is a critical determinant of their physicochemical and biological properties; however, reliable identification remains a significant challenge due to the inconsistent structural evidence yielded by conventional analytical techniques.
Yixuan Wu +5 more
wiley +1 more source
Evaluation of the second virial coefficient for the Mie potential using the method of brackets
, 2023 The second virial coefficient for the Mie potential is evaluated using the method of brackets. This method converts a definite integral into a series in the parameters of the problem, in this case this is the temperature $T$.
Gonzalez, Ivan +3 more
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Condensed Matter Physics, 2015 We argue that recently proposed [Melnyk et al., Fluid Phase Equilibr., 2009, 279, 1] a criterion to split the pair interaction potential into two parts, one of which is forced to be responsible for excluded volume in the system, results in the ...
A. Trokhymchuk, R. Melnyk , I. Nezbeda
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Diorganotelluride···N Chalcogen Bonds: Analysis and Tuning of Two σ‐Holes
Zeitschrift für anorganische und allgemeine Chemie, EarlyView.Two new chalcogen bond aggregates were analyzed using single crystal X‐ray diffraction: an oligomeric ChB aggregate between bis(pentafluorophenyl) telluride and DABCO, and a monoadduct between (pentafluorophenyl)(phenyl) telluride and quinuclidine. In addition to some of the shortest intermolecular Te···N contacts reported, these structures provide ...
Thokozire Sweetland +5 more
wiley +1 more source
Use of the Padé approximants for calculating the second virial coefficient
, 1981 The expansions in reduced temperature, occurring in relations for the second virial coefficient of the power-law potentials were expressed by the Pade approximant.
Jan Vosmanský, Tomáš Boublík
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