Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, Porto Alegre 91501-970, RS, Brazil.
J Chem Phys. 2010 Apr 7;132(13):134904. doi: 10.1063/1.3354112.
We investigate the thermodynamic and dynamic properties of a three dimensional associating lattice gas (ALG) model through Monte Carlo simulations. The ALG model combines a soft core potential and orientational degrees of freedom. The competition of directional attractive forces and the soft core potential results in two coexisting liquid phases which are also connected through order-disorder critical transitions. The model presents structural order, density, and diffusion anomalies. Our study suggests that the dynamic fragile-to-strong transitions are associated to changes in structural order.
我们通过蒙特卡罗模拟研究了一个三维关联格子气体(ALG)模型的热力学和动力学性质。该 ALG 模型结合了软核势和各向异性自由度。方向吸引力和软核势的竞争导致了两个共存的液相,它们也通过有序-无序临界转变相连接。该模型呈现出结构有序、密度和扩散异常。我们的研究表明,动态脆性到强转变与结构有序的变化有关。