True Dynamics of Pillararene Host-Guest Binding.

Accurate modeling of host-guest systems is challenging in modern computational chemistry. It requires intermolecular interaction patterns to be correctly described and, more importantly, the dynamic behaviors of macrocyclic hosts to be accurately modeled. Pillar[]arenes as a crucial family of macrocycles play a critical role in host-guest chemistry and biomedical applications.

Quantum Otto Heat Engine Using Polar Molecules in Pendular States.

Quantum heat engines (QHEs) are established by applying the principles of quantum thermodynamics to small-scale systems, which leverage quantum effects to gain certain advantages. In this study, we investigate the quantum Otto cycle by employing the dipole-dipole coupled polar molecules as the working substance of QHE. Here, the molecules are considered to be trapped within an optical lattice and located in an external electric field.

Optimal control of quantum permutation algorithm with a molecular ququart.

Quantum algorithms can afford greater computational efficiency compared to their classical counterparts when addressing specific computing tasks. We describe here the implementation, using a polar molecule in an external electric field, of the single-qudit cyclic permutation identification algorithm proposed by Gedik et al. [Sci.

Quantum gate control of polar molecules with machine learning.

We propose a scheme for achieving basic quantum gates using ultracold polar molecules in pendular states. The qubits are encoded in the YbF molecules trapped in an electric field with a certain gradient and coupled by the dipole-dipole interaction. The time-dependent control sequences consisting of multiple pulses are considered to interact with the pendular qubits.

Titanium Dioxide and Calcium Sulfate Whiskers Are Used for the Preparation of High Performance Polypropylene and Reduce White Pollution.

The anti-aging agent TiO-polyacrylonitrile (PAN) and the mechanical strengthening agent CSW-PAN were prepared by radical polymerization using rutile nano-titanium dioxide (TiO) and anhydrous calcium sulfate whisker (CSW) as raw materials. The structures of TiO-PAN and CSW-PAN were characterized using Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). Simultaneously, the mechanical properties, aging properties, and thermal stability of TiO-PAN/CSW-PAN/polypropylene (PP) composites were studied, and the results showed that the surfaces of nano-titanium dioxide and calcium sulfate whiskers were successfully grafted with acrylonitrile.

Investigation into the Structure and Properties of Biochar Co-Activated by ZnCl and NaHCO under Low Temperature Conditions.

Using sodium lignosulfonate as feedstock, ZnCl and NaHCO co-activated the hierarchical porous carbons (HPCs) were prepared by one-pot pyrolysis with different NaHCO dosages (0-4 g) and carbonization temperatures (400-600 °C). Subsequently, phosphotungstate (HPW) was supported with the resulting biochar for the α-pinene hydration reaction to produce α-terpineol. The optimum preparation conditions were determined according to the yield of α-terpineol.

Preparation of high-performance anti-aging polypropylene by modified nano-TiO and calcium sulfate whisker grafted acrylonitrile composite PP.

By employing the radical polymerization method, acrylonitrile (AN) was grafted on the surface of nano titanium dioxide (TiO), and the calcium sulfate whisker (CSW) was modified using the coupling agent KH570 to provide ultraviolet (UV)-absorption capacity. The prepared TiO-PAN and CSW-PAN materials can improve the anti-aging performance and mechanical properties of polypropylene (PP) and meet the application requirements of high-performance polypropylene. Further, the obtained PP composites show prolonged service life and application scope, which can effectively reduce white waste and avoid both resource waste and environmental pollution.

Entanglement Generation of Polar Molecules via Deep Reinforcement Learning.

Polar molecules are a promising platform for achieving scalable quantum information processing because of their long-range electric dipole-dipole interactions. Here, we take the coupled ultracold CaF molecules in an external electric field with gradient as qubits and concentrate on the creation of intermolecular entanglement with the method of deep reinforcement learning (RL). After sufficient training episodes, the educated RL agents can discover optimal time-dependent control fields that steer the molecular systems from separate states to two-qubit and three-qubit entangled states with high fidelities.

Simulation of quantum walks on a circle with polar molecules via optimal control.

Quantum walks are the quantum counterpart of classical random walks and have various applications in quantum information science. Polar molecules have rich internal energy structure and long coherence time and thus are considered as a promising candidate for quantum information processing. In this paper, we propose a theoretical scheme for implementing discrete-time quantum walks on a circle with dipole-dipole coupled SrO molecules.

Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient.

Charge scaling as an effective solution to the experiment-computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties. According to the large-scale benchmark calculations of mass density, solvation, and water-ILs transfer-free energies in our series of papers, the charge-scaling factor of 0.8 serves as a near-optimal option generally applicable to most ILs, although a system-dependent parameter adjustment could be attempted for further improved performance.

pH-sensitive CuS@CuS@Au nanoparticles as a drug delivery system for the chemotherapy against colon cancer.

pH-sensitive CuS@CuS@Au nanoparticles (NPs) are successfully prepared by sacrificing template method. The NPs are of hollow structure, which is certified by transmission electron microscopy (TEM). The CuS@CuS@Au NPs can be used as carriers for doxorubicin (DOX).

Implementation of three-qubit quantum computation with pendular states of polar molecules by optimal control.

Ultracold polar molecules have been considered as the possible candidates for quantum information processing due to their long coherence time and strong dipole-dipole interaction. In this paper, we consider three coupled polar molecules arranged in a linear chain and trapped in an electric field with gradient. By employing the pendular states of polar molecules as qubits, we successfully realize three-qubit quantum gates and quantum algorithms via the multi-target optimal control theory.

Optical control of entanglement and coherence for polar molecules in pendular states.

Quantum entanglement and coherence are both essential physical resources in quantum theory. Cold polar molecules have long coherence time and strong dipole-dipole interaction and thus have been suggested as a platform for quantum information processing. In this paper, we employ the pendular states of the polar molecules trapped in static electric fields as the qubits, and put forward several theoretical schemes to generate the entanglement and coherence for two coupled dipoles by using optimal control theory.

EPR steering of polar molecules in pendular states and their dynamics under intrinsic decoherence.

Einstein-Podolsky-Rosen (EPR) steering gives evidence for the phenomenon called "spooky action at a distance" in quantum mechanics, and provides a useful resource for the implementation of quantum information tasks. In this paper, we consider a pair of ultracold polar molecules trapped in an external electric field as a promising quantum information carrier, and analyze the evolution behavior of EPR steering for the two coupled polar molecules in pendular states. Our results show that the steering of the two linear dipoles is remarkably reliant upon the Stark effect and dipole-dipole interaction.

Quantum Correlations and Coherence of Polar Symmetric Top Molecules in Pendular States.

We consider two ultracold polar symmetric top molecules coupled by dipole-dipole interaction in an external electric field with appreciable intensity gradient, serving as the physical carrier of quantum information. Each molecule is induced to undergo pendular oscillations under the strong static electric field. Based on the pendular states of polar symmetric top molecules as candidate qubits, we investigate the bipartite quantum correlations of the two polar molecular system for the thermal equilibrium states, characterized by negativity and quantum discord, and then analyze the corresponding coherence, measured by relative entropy and l norm.