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Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
In addition to nucleophile and solvent, the leaving group has a significant influence on nucleophilic substitution (SN2) reactions. Its role is frequently discussed with respect to reactivity, but its influence on the reaction dynamics…
Aqueous suspensions of highly charged polystyrene particles with different volume fractions have been investigated for structural ordering and phase behavior using static light scattering (SLS) and confocal laser scanning microscope (CLSM).…
During the intercalation of lithium in layered host materials such as graphite, lithium atoms can move within the plane between two neighboring graphene sheets, but cannot cross the sheets. Repulsive interactions between atoms in different…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…
Colloid-polymer mixtures are an archetype for modeling phase transition processes, as they a exhibit low-density gas phase, high-density crystalline phase and an intervening liquid phase. While their equilibrium behavior has been studied…
The folding of a polypeptide is an example of the cooperative effects of the amino-acid residues. Of recent interest is how a secondary structure, such as a helix, spontaneously forms during the collapse of a peptide from an initial…
We have studied the competition between helix formation and aggregation for a simple polymer model. We present simulation results for a system of two such polymers, examining the potential of mean force, the balance between inter and…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Polymers adopt extended coil and compact globule states according to the balance between entropy and interaction energies. The transition of a polymer between an extended coil state and compact globule state can be induced by changing…
We study an associating lattice gas (ALG) using Monte Carlo simulation and solutions on Husimi lattices. In this model, the molecules have an orientational degree of freedom and the interactions depend on the relative orientations of…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
Short-lived hadronic resonances are unique tools for studying the hadron-gas phase that is created in the late stages of relativistic heavy-ion collisions. Measurements of the yield ratios between resonances and the corresponding stable…
We revisit the associating lattice gas~(ALG) introduced by Henriques \textit{et al.} [PRE 71, 031504 (2005)] in its symmetric version. In this model, defined on the triangular lattice, interaction between molecules occupying…
Using coherent-state formalism (the Keldysh formalism), the article describes a transition from a homogeneous superfluid state to a supersolid state in a two-dimensional dilute gas of electron-hole pairs with spatially separated components.…
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH$_4$] anions and metal cations. We discover that the novel polymeric motif recently proposed for LiAlH$_4$ plays a…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
Poly(N-isopropylacrylamide)-based microgels are soft colloids undergoing a Volume Phase Transition (VPT) close to ambient temperature. Although widely employed for fundamental research and application purposes, the modifications of the…
The formation of fibrillar aggregates seems to be a common characteristic of polypeptide chains, although the observation of these aggregates may depend on appropriate experimental conditions. Partially folded intermediates seem to have an…
We study the phase behavior and the interfacial tension of the screened Coulomb (Yukawa) restricted primitive model (YRPM) of oppositely charged hard spheres with diameter s using Monte Carlo simulations. We determine the gas-liquid and…