اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدSpherically averaged versus angle-dependent interactions in quadrupolar fluids
37
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this strategy to the determination of the phase behaviour of quadrupolar fluids, where we study the influence of omitting angular degrees of freedom of molecules via an effective spherically symmetric potential obtained from a perturbative expansion. Comparing the liquid-vapor coexistence curve, vapor pressure at coexistence, interfacial tension between the coexisting phases, etc., as obtained from both the models with the full quadrupolar interactions and the (approximate) isotropic interactions, we find discrepancies in the critical region to be typically (such as in the case of carbon dioxide) of the order of 4%. However, when the Lennard-Jones parameters are rescaled such that critical temperatures and critical densities of both models coincide with the experimental results, almost perfect agreement between the above-mentioned properties of both models is obtained. This result justifies the use of isotropic quadrupolar potentials. We present also a detailed comparison of our simulations with a combined integral equation/density functional approach and show that the latter provides an accurate description except for the vicinity of the critical point.
قيم البحث
اقرأ أيضاً
We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other short-ranged co
re interactions and is simulated explicitly. The averaged effects of the remaining long-ranged part are taken into account through a self-consistently determined effective external field. The theory contains an adjustable length parameter sigma that specifies the cut-off distance for the short-ranged interaction. This can be chosen to minimize the errors resulting from the mean-field treatment of the complementary long-ranged part. Here we suggest that in many cases an accurate approximation to the effective field can be obtained directly from the equilibrium charge density given by the Debye theory of screening, thus eliminating the need for a self-consistent treatment. In the limit sigma -> 0, this assumption reduces to the classical Debye approximation. We examine the numerical performance of this approximation for a simple model of a symmetric ionic mixture. Our results for thermodynamic and structural properties of uniform ionic mixtures agree well with similar results of Ewald simulations of the full ionic system. In addition we have used the simplified theory in a grand-canonical simulation of a nonuniform ionic mixture where an ion has been fixed at the origin. Simulations using short-ranged truncations of the Coulomb interactions alone do not satisfy the exact condition of complete screening of the fixed ion, but this condition is recovered when the effective field is taken into account. We argue that this simplified approach can also be used in the simulations of more complex nonuniform systems.
Weighted scale-free networks with topology-dependent interactions are studied. It is shown that the possible universality classes of critical behaviour, which are known to depend on topology, can also be explored by tuning the form of the interaction
s at fixed topology. For a model of opinion formation, simple mean field and scaling arguments show that a mapping $gamma=(gamma-mu)/(1-mu)$ describes how a shift of the standard exponent $gamma$ of the degree distribution can absorb the effect of degree-dependent pair interactions $J_{ij} propto (k_ik_j)^{-mu}$, where $k_i$ stands for the degree of vertex $i$. This prediction is verified by extensive numerical investigations using the cavity method and Monte Carlo simulations. The critical temperature of the model is obtained through the Bethe-Peierls approximation and with the replica technique. The mapping can be extended to nonequilibrium models such as those describing the spreading of a disease on a network.
The terminology granular matter refers to systems with a large number of hard objects (grains) of mesoscopic size ranging from millimeters to meters. Geological examples include desert sand and the rocks of a landslide. But the scope of such systems
is much broader, including powders and snow, edible products such a seeds and salt, medical products like pills, and extraterrestrial systems such as the surface regolith of Mars and the rings of Saturn. The importance of a fundamental understanding for granular matter properties can hardly be overestimated. Practical issues of current concern range from disaster mitigation of avalanches and explosions of grain silos to immense economic consequences within the pharmaceutical industry. In addition, they are of academic and conceptual importance as well as examples of systems far from equilibrium. Under many conditions of interest, granular matter flows like a normal fluid. In the latter case such flows are accurately described by the equations of hydrodynamics. Attention is focused here on the possibility for a corresponding hydrodynamic description of granular flows. The tools of nonequilibrium statistical mechanics, developed over the past fifty years for fluids composed of atoms and molecules, are applied here to a system of grains for a fundamental approach to both qualitative questions and practical quantitative predictions. The nonlinear Navier-Stokes equations and expressions for the associated transport coefficients are obtained.
Linking thermodynamic variables like temperature $T$ and the measure of chaos, the Lyapunov exponents $lambda$, is a question of fundamental importance in many-body systems. By using nonlinear fluid equations in one and three dimensions, we prove tha
t in thermalised flows $lambda propto sqrt{T}$, in agreement with results from frustrated spin systems. This reveals an underlying universality and provides evidence for recent conjectures on the thermal scaling of $lambda$. We also reconcile seemingly disparate effects -- equilibration on one hand and pushing systems out-of-equilibrium on the other -- of many-body chaos by relating $lambda$ to $T$ through the dynamical structures of the flow.
We study the collective behavior of an Ising system on a small-world network with the interaction $J(r) propto r^{-alpha}$, where $r$ represents the Euclidean distance between two nodes. In the case of $alpha = 0$ corresponding to the uniform interac
tion, the system is known to possess a phase transition of the mean-field nature, while the system with the short-range interaction $(alphatoinfty)$ does not exhibit long-range order at any finite temperature. Monte Carlo simulations are performed at various values of $alpha$, and the critical value $alpha_c$ beyond which the long-range order does not emerge is estimated to be zero. Thus concluded is the absence of a phase transition in the system with the algebraically decaying interaction $r^{-alpha}$ for any nonzero positive value of $alpha$.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
