From atomistic modeling to materials design:computation-driven material development in lithium-ion batteries

As an advanced energy storage system,lithium-ion batteries play an essential role in modern technologies.Despite their ubiquitous success,there is a great demand for continuous improvements of the battery performance,including higher energy density,lower safety risk,longer cycling life,and lower cost.Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements.Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials.In this paper,we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials.Particularly,we highlight how atomistic modeling can reveal the underlying mechanisms,predict the important properties,and guide the design and engineering of electrode and electrolyte materials.We have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments.

A Gauss-Newton-Based Broyden’s Class Algorithm for Parameters of Regression Analysis

In this paper, a Gauss-Newton-based Broyden’s class method for parameters of regression problems is presented. The global convergence of this given method will be established under suitable conditions. Numerical results show that the proposed method is interesting.

A hybrid conjugate gradient method for optimization problems

A hybrid method of the Polak-Ribière-Polyak (PRP) method and the Wei-Yao-Liu (WYL) method is proposed for unconstrained optimization pro- blems, which possesses the following properties: i) This method inherits an important property of the well known PRP method: the tendency to turn towards the steepest descent direction if a small step is generated away from the solution, preventing a sequence of tiny steps from happening;ii) The scalar holds automatically;iii) The global convergence with some line search rule is established for nonconvex functions. Numerical results show that the method is effective for the test problems.

Regulating crystallinity in linear conjugated polymer to boost the internal electric field for remarkable visible-light-driven disinfection

Conjugated linear polymers are promising metal-free photocatalysts for visible-light-driven photocatalytic water disinfection,but it was still bottlenecked by the insufficient photogenerated charge separation and transport(CST)process.Herein,we obtained the highly crystalline imine-linked conjugated linear poly-mer(ODA-BPAH)with a greatly enhanced CST process.The highly crystalline ODA-BPAH exhibited excel-lent broad-spectrum water disinfection efficiency up to 99.99999%in 1 h,which is among the reported highest of state-of-the-art photocatalysts.The crystallinity of ODA-BPAH was regulated by simply turn-ing the solvent and the experiment results revealed that the ODA-BPAH with high crystallinity exhibited higher internal electric field strength and photocatalytic performance than that with low crystallinity,which indicates that higher crystallinity in linear conjugated polymers contributes to superior CST ef-ficiency as well as the generation of reactive oxygen species.This work highlights the impact of poly-mer crystallinity on the internal electric field and proves that linear poly-imine could be a new type of promising metal-free photocatalyst for water treatment.

Personality Openness Predicts Driver Trust in Automated Driving

Maintaining an appropriate level of trust in automated driving(AD)is critical to safe driving.However,few studies have explored factors affecting trust in AD in general,and no study,as far as is known,has directly investigated whether driver personality influences driver trust in an AD system.The current study investigates the relation between driver personality and driver trust in AD,focusing on Level 2 AD.Participants were required to perform a period of AD in a driving simulator,during which their gaze and driving behavior were recorded,as well as their subjective trust scores after driving.In three distinct measures,a significant correlation between Openness and driver trust in the AD system is found:participants with higher Openness traits tend to have less trust in the AD system.No significant correlations between driver trust in AD and other personality traits are found.The findings suggest that driver personality has an impact on driver trust in AD.Theoretical and practical implications of this finding are discussed.

Y-shaped branched ventriculo-peritoneal shunt for adult multiloculated hydrocephalus

Multiloculated hydrocephalus(MLH)due to neurosurgical manipulation,hemorrhage,infection,or tumors is uncommon in adults and cannot be easily resolved by endoscopic fenestration or unilateral ventriculo-peritoneal shunt(VPS)and no consensus on surgical strategy for MLH has yet been reported.The goal of treatment is to restore communication between trapped ventricular compartments,[1]and current treatment methods include microsurgical fenestration of separate entrapments by endoscopy or craniotomy,shunt surgery with multiple catheters placed in trapped compartments,or combinations of these modalities.