Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor-liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T(c) = 1.3128 ± 0.0016, ρ(c) = 0.316 ± 0.004, and p(c) = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ(t) ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r(cut) = 3.5σ yield T(c) and p(c) that are higher by 0.2% and 1.4% than simulations with r(cut) = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r(cut) = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various ranges of the attractive well and for n-decane molecules represented by the TraPPE force field yield data that support the trends observed for Lennard-Jones particles. The finite-size dependence of the critical properties obtained from GEMC simulations is significantly smaller than those from grand-canonical ensemble simulations. Thus, when resources are not available for a rigorous finite-size scaling study, GEMC simulations provide a straightforward route to determine fairly accurate critical properties using relatively small system sizes.
No abstract
Knowledge of host chemical volatiles has tremendously informed the fundamental understanding of plant-insect interactions as well as revealed opportunities for the creative use of plant-derived chemicals in the food and flavor industries and in insect pest management. This study was undertaken to assess the host searching behaviors of diamondback moth, Plutella xylostella L. (Lepidoptera: Plutellidae) females in relation to their mating status and conspecific larval herbivory. This involved measurement of odor-modulated upwind flight of female moths in a wind tunnel. Subsequently, the host location, recognition and acceptance behaviors of gravid females in relation to either intact uninfested or larvae-infested cabbage, Brassica oleracea L. (capitata group; Brassicales: Brassicaceae) hosts were compared in no-choice and dual-choice tests. Mating status had little effect on the female responses to host odor and flight duration. However, female moths were significantly more attracted to conspecific larvae-infested cabbage plants and had significantly shorter flights than in relation to intact uninfested cabbage hosts. Behavioral responses of gravid females were consistent when offered intact and larvae-infested cabbage hosts in both no-choice and choice tests in observation cages. Antennal rotation and ovipositor probing were found to be important in host searching and recognition, respectively, before a host was accepted for egg laying. Female moths oviposited significantly more eggs on larvae-infested cabbage than on intact uninfested cabbage and in particular more on leaves than on other parts of the cabbage plant. These results indicate the potential of developing a brassica host-derived kairomone attractant as a useful monitoring tool for female diamondback moths in area-wide integrated pest management programs that have a sterile insect technique (SIT) component.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.